NPASS drugs

Drug Information

Drug ID:	NPD7495
Drug Name:	GE-20372A
Molecular Formula:	C30H41N7O7
Canonical SMILES:	O=C[C@@H](N=C([C@H](C(C)C)N=C([C@@H](N=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)O)CCCNC(=N)N)O)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C30H41N7O7/c1-18(2)25(27(41)34-21(17-38)15-19-7-4-3-5-8-19)37-26(40)23(9-6-14-33-29(31)32)35-30(44)36-24(28(42)43)16-20-10-12-22(39)13-11-20/h3-5,7-8,10-13,17-18,21,23-25,39H,6,9,14-16H2,1-2H3,(H,34,41)(H,37,40)(H,42,43)(H4,31,32,33)(H2,35,36,44)/t21-,23-,24-,25-/m0/s1
Standard InCHIKey:	DYNPEHYVIZVLIF-LFBFJMOVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7495

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	114
0.1-0.2	743
0.2-0.3	3081
0.3-0.4	9392
0.4-0.5	8376
0.5-0.6	8292
0.6-0.7	707
0.7-0.8	151
0.8-0.85	21
0.85-0.9	13
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8981	NPC198254
High Similarity	0.8981	NPC274198
High Similarity	0.8861	NPC276506
High Similarity	0.8774	NPC469243
High Similarity	0.8767	NPC48202
High Similarity	0.8758	NPC196243
High Similarity	0.8654	NPC475544
High Similarity	0.8608	NPC223207
High Similarity	0.8553	NPC304074
High Similarity	0.8553	NPC290755
High Similarity	0.8553	NPC471771
High Similarity	0.8516	NPC473580
High Similarity	0.8514	NPC214988
Intermediate Similarity	0.8493	NPC267237
Intermediate Similarity	0.8485	NPC153554
Intermediate Similarity	0.8483	NPC326966
Intermediate Similarity	0.8447	NPC280022
Intermediate Similarity	0.8435	NPC314835
Intermediate Similarity	0.84	NPC168861
Intermediate Similarity	0.8345	NPC325651
Intermediate Similarity	0.8235	NPC314114
Intermediate Similarity	0.8221	NPC66490
Intermediate Similarity	0.8198	NPC240130
Intermediate Similarity	0.8198	NPC61332
Intermediate Similarity	0.8187	NPC94862
Intermediate Similarity	0.8182	NPC475532
Intermediate Similarity	0.8138	NPC477937
Intermediate Similarity	0.8133	NPC165285
Intermediate Similarity	0.8107	NPC473404
Intermediate Similarity	0.8095	NPC97526
Intermediate Similarity	0.8095	NPC119652
Intermediate Similarity	0.8057	NPC302715
Intermediate Similarity	0.8024	NPC17698
Intermediate Similarity	0.8	NPC129486
Intermediate Similarity	0.7933	NPC244866
Intermediate Similarity	0.7927	NPC63931
Intermediate Similarity	0.7862	NPC27581
Intermediate Similarity	0.7834	NPC16188
Intermediate Similarity	0.7829	NPC102959
Intermediate Similarity	0.7785	NPC296712
Intermediate Similarity	0.7784	NPC60516
Intermediate Similarity	0.7751	NPC306804
Intermediate Similarity	0.7709	NPC477632
Intermediate Similarity	0.7709	NPC477638
Intermediate Similarity	0.7692	NPC91953
Intermediate Similarity	0.768	NPC477552
Intermediate Similarity	0.768	NPC477550
Intermediate Similarity	0.7662	NPC6570
Intermediate Similarity	0.7655	NPC283760
Intermediate Similarity	0.7655	NPC319950
Intermediate Similarity	0.7643	NPC326241
Intermediate Similarity	0.7633	NPC46009
Intermediate Similarity	0.7632	NPC45191
Intermediate Similarity	0.7628	NPC197921
Intermediate Similarity	0.7619	NPC474862
Intermediate Similarity	0.7616	NPC478147
Intermediate Similarity	0.7613	NPC132636
Intermediate Similarity	0.761	NPC311658
Intermediate Similarity	0.7596	NPC477551
Intermediate Similarity	0.7593	NPC202198
Intermediate Similarity	0.7588	NPC89831
Intermediate Similarity	0.758	NPC469360
Intermediate Similarity	0.7572	NPC269750
Intermediate Similarity	0.7572	NPC194671
Intermediate Similarity	0.756	NPC61004
Intermediate Similarity	0.7544	NPC137627
Intermediate Similarity	0.7544	NPC273755
Intermediate Similarity	0.7531	NPC233702
Intermediate Similarity	0.7516	NPC476989
Intermediate Similarity	0.7515	NPC328649
Intermediate Similarity	0.7515	NPC107938
Intermediate Similarity	0.7515	NPC294516
Intermediate Similarity	0.75	NPC155506
Intermediate Similarity	0.75	NPC159767
Intermediate Similarity	0.75	NPC279871
Intermediate Similarity	0.75	NPC26108
Intermediate Similarity	0.7486	NPC477636
Intermediate Similarity	0.7485	NPC241794
Intermediate Similarity	0.7473	NPC477639
Intermediate Similarity	0.7472	NPC96275
Intermediate Similarity	0.7469	NPC473491
Intermediate Similarity	0.7457	NPC50016
Intermediate Similarity	0.7448	NPC188867
Intermediate Similarity	0.7448	NPC106551
Intermediate Similarity	0.7448	NPC281686
Intermediate Similarity	0.7438	NPC81026
Intermediate Similarity	0.7436	NPC6913
Intermediate Similarity	0.7434	NPC311753
Intermediate Similarity	0.7429	NPC475564
Intermediate Similarity	0.7429	NPC170302
Intermediate Similarity	0.7429	NPC475409
Intermediate Similarity	0.7427	NPC475204
Intermediate Similarity	0.7427	NPC40234
Intermediate Similarity	0.7427	NPC475123
Intermediate Similarity	0.7412	NPC209463
Intermediate Similarity	0.7407	NPC478005
Intermediate Similarity	0.7405	NPC469443
Intermediate Similarity	0.7403	NPC477631
Intermediate Similarity	0.7399	NPC476227
Intermediate Similarity	0.7399	NPC471165
Intermediate Similarity	0.7394	NPC476268
Intermediate Similarity	0.7389	NPC51047
Intermediate Similarity	0.7384	NPC230611
Intermediate Similarity	0.7383	NPC142577
Intermediate Similarity	0.7379	NPC317254
Intermediate Similarity	0.7378	NPC262166
Intermediate Similarity	0.7375	NPC266741
Intermediate Similarity	0.7371	NPC45037
Intermediate Similarity	0.7368	NPC476353
Intermediate Similarity	0.7365	NPC319320
Intermediate Similarity	0.7365	NPC244336
Intermediate Similarity	0.7365	NPC287757
Intermediate Similarity	0.736	NPC235194
Intermediate Similarity	0.7341	NPC248670
Intermediate Similarity	0.7317	NPC300443
Intermediate Similarity	0.7314	NPC473546
Intermediate Similarity	0.7305	NPC56635
Intermediate Similarity	0.7299	NPC473354
Intermediate Similarity	0.7299	NPC473402
Intermediate Similarity	0.7297	NPC239697
Intermediate Similarity	0.7278	NPC313694
Intermediate Similarity	0.7278	NPC242159
Intermediate Similarity	0.7273	NPC56685
Intermediate Similarity	0.7244	NPC470392
Intermediate Similarity	0.7238	NPC246591
Intermediate Similarity	0.7229	NPC39431
Intermediate Similarity	0.7219	NPC114806
Intermediate Similarity	0.7209	NPC302597
Intermediate Similarity	0.7209	NPC141957
Intermediate Similarity	0.7207	NPC294951
Intermediate Similarity	0.72	NPC56634
Intermediate Similarity	0.7195	NPC132771
Intermediate Similarity	0.7189	NPC329295
Intermediate Similarity	0.7186	NPC244509
Intermediate Similarity	0.7179	NPC257390
Intermediate Similarity	0.7173	NPC220060
Intermediate Similarity	0.7172	NPC474584
Intermediate Similarity	0.7169	NPC5194
Intermediate Similarity	0.7169	NPC261934
Intermediate Similarity	0.7162	NPC38458
Intermediate Similarity	0.7162	NPC311737
Intermediate Similarity	0.716	NPC24617
Intermediate Similarity	0.7158	NPC470728
Intermediate Similarity	0.7152	NPC324081
Intermediate Similarity	0.7135	NPC469444
Intermediate Similarity	0.7134	NPC328070
Intermediate Similarity	0.7134	NPC88667
Intermediate Similarity	0.7128	NPC473450
Intermediate Similarity	0.7125	NPC322526
Intermediate Similarity	0.7124	NPC4974
Intermediate Similarity	0.7114	NPC317784
Intermediate Similarity	0.7114	NPC142638
Intermediate Similarity	0.7111	NPC471050
Intermediate Similarity	0.7111	NPC471048
Intermediate Similarity	0.7111	NPC471049
Intermediate Similarity	0.7105	NPC35996
Intermediate Similarity	0.7102	NPC136797
Intermediate Similarity	0.7102	NPC158277
Intermediate Similarity	0.7101	NPC323336
Intermediate Similarity	0.7101	NPC326349
Intermediate Similarity	0.7097	NPC145888
Intermediate Similarity	0.7097	NPC16031
Intermediate Similarity	0.7097	NPC161593
Intermediate Similarity	0.7095	NPC82963
Intermediate Similarity	0.7095	NPC476321
Intermediate Similarity	0.7086	NPC326079
Intermediate Similarity	0.7085	NPC478007
Intermediate Similarity	0.7075	NPC118202
Intermediate Similarity	0.7063	NPC473055
Intermediate Similarity	0.7063	NPC473052
Intermediate Similarity	0.7059	NPC1390
Intermediate Similarity	0.7059	NPC62104
Intermediate Similarity	0.7056	NPC471526
Intermediate Similarity	0.7051	NPC271808
Intermediate Similarity	0.7043	NPC80514
Intermediate Similarity	0.7034	NPC319579
Intermediate Similarity	0.7026	NPC469445
Intermediate Similarity	0.7019	NPC471201
Intermediate Similarity	0.7015	NPC478008
Intermediate Similarity	0.7013	NPC47667
Intermediate Similarity	0.7011	NPC473305
Intermediate Similarity	0.7011	NPC163961
Intermediate Similarity	0.7	NPC237227
Intermediate Similarity	0.7	NPC324850
Intermediate Similarity	0.7	NPC477637
Remote Similarity	0.6995	NPC194699
Remote Similarity	0.6995	NPC219350
Remote Similarity	0.6978	NPC299806
Remote Similarity	0.697	NPC119569
Remote Similarity	0.6936	NPC22014
Remote Similarity	0.6933	NPC189724
Remote Similarity	0.6933	NPC212850
Remote Similarity	0.6933	NPC83289
Remote Similarity	0.6918	NPC474149
Remote Similarity	0.6914	NPC197045
Remote Similarity	0.6914	NPC238412
Remote Similarity	0.6914	NPC473502
Remote Similarity	0.6913	NPC213
Remote Similarity	0.6913	NPC10286
Remote Similarity	0.6909	NPC473804

Drug Structure

NPD7495 OpenBabel08211712022D 54 55 0 0 1 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 2 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 2 0 0 0 0 21 15 1 6 0 0 0 21 34 1 0 0 0 0 22 39 1 0 0 0 0 23 9 1 6 0 0 0 23 26 1 0 0 0 0 23 35 1 0 0 0 0 24 16 1 6 0 0 0 24 28 1 0 0 0 0 24 36 1 0 0 0 0 25 18 1 1 0 0 0 25 27 1 0 0 0 0 25 37 1 0 0 0 0 26 37 2 3 0 0 0 26 40 1 0 0 0 0 27 34 2 3 0 0 0 27 41 1 0 0 0 0 28 42 2 0 0 0 0 28 43 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 35 2 3 0 0 0 30 36 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 36 49 1 0 0 0 0 39 50 1 0 0 0 0 40 51 1 0 0 0 0 41 52 1 0 0 0 0 43 53 1 0 0 0 0 44 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007570
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	611.31
ALogP	-2.0948
MLogP	3.22
XLogP	2.679
HDA	13
HBD	9
Rotatable Bonds	27
TPSA	246.3
RO5 Violation	3