NPASS drugs

Drug Information

Drug ID:	NPD7554
Drug Name:	CGS-25462
Molecular Formula:	C31H31N2O6P
Canonical SMILES:	OC(=O)CCN=C(C(Cc1ccc(cc1)c1ccccc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1)O
Standard InCHI:	InChI=1S/C31H31N2O6P/c34-30(35)20-21-32-31(36)29(22-24-16-18-26(19-17-24)25-10-4-1-5-11-25)33-23-40(37,38-27-12-6-2-7-13-27)39-28-14-8-3-9-15-28/h1-19,29,33H,20-23H2,(H,32,36)(H,34,35)
Standard InCHIKey:	JTQWXNZXTRVPHN-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7554

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	127
0.1-0.2	870
0.2-0.3	3983
0.3-0.4	8866
0.4-0.5	10989
0.5-0.6	5571
0.6-0.7	465
0.7-0.8	19
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7724	NPC325651
Intermediate Similarity	0.7619	NPC326966
Intermediate Similarity	0.745	NPC244866
Intermediate Similarity	0.7413	NPC326079
Intermediate Similarity	0.7254	NPC38458
Intermediate Similarity	0.7254	NPC311737
Intermediate Similarity	0.7241	NPC27581
Intermediate Similarity	0.7208	NPC48202
Intermediate Similarity	0.7183	NPC82963
Intermediate Similarity	0.7171	NPC267237
Intermediate Similarity	0.7169	NPC223207
Intermediate Similarity	0.7153	NPC283760
Intermediate Similarity	0.7126	NPC290755
Intermediate Similarity	0.7126	NPC471771
Intermediate Similarity	0.7126	NPC304074
Intermediate Similarity	0.7083	NPC328649
Intermediate Similarity	0.7007	NPC474862
Intermediate Similarity	0.7	NPC199738
Intermediate Similarity	0.7	NPC210950
Remote Similarity	0.6988	NPC469243
Remote Similarity	0.6987	NPC214988
Remote Similarity	0.6918	NPC319950
Remote Similarity	0.6908	NPC478147
Remote Similarity	0.6899	NPC168861
Remote Similarity	0.6886	NPC475544
Remote Similarity	0.6879	NPC319579
Remote Similarity	0.6875	NPC317254
Remote Similarity	0.6867	NPC4974
Remote Similarity	0.6842	NPC296712
Remote Similarity	0.6839	NPC196243
Remote Similarity	0.6835	NPC197921
Remote Similarity	0.6828	NPC106551
Remote Similarity	0.6828	NPC281686
Remote Similarity	0.6828	NPC188867
Remote Similarity	0.6824	NPC61004
Remote Similarity	0.6818	NPC45191
Remote Similarity	0.6806	NPC118202
Remote Similarity	0.6797	NPC271808
Remote Similarity	0.6792	NPC91953
Remote Similarity	0.6782	NPC158277
Remote Similarity	0.6774	NPC149379
Remote Similarity	0.6768	NPC233702
Remote Similarity	0.6752	NPC6913
Remote Similarity	0.6748	NPC132771
Remote Similarity	0.6747	NPC473580
Remote Similarity	0.6738	NPC96224
Remote Similarity	0.6738	NPC24101
Remote Similarity	0.673	NPC476989
Remote Similarity	0.6713	NPC329011
Remote Similarity	0.6711	NPC477937
Remote Similarity	0.6711	NPC273830
Remote Similarity	0.6708	NPC266741
Remote Similarity	0.6705	NPC198254
Remote Similarity	0.6705	NPC274198
Remote Similarity	0.6689	NPC239697
Remote Similarity	0.6687	NPC469360
Remote Similarity	0.6667	NPC89831
Remote Similarity	0.6667	NPC142577
Remote Similarity	0.6667	NPC63931
Remote Similarity	0.6667	NPC476353
Remote Similarity	0.6667	NPC81026
Remote Similarity	0.6646	NPC204546
Remote Similarity	0.6646	NPC6570
Remote Similarity	0.6643	NPC474149
Remote Similarity	0.6626	NPC247298
Remote Similarity	0.6626	NPC16188
Remote Similarity	0.6623	NPC35996
Remote Similarity	0.662	NPC153690
Remote Similarity	0.6609	NPC276506
Remote Similarity	0.6606	NPC473491
Remote Similarity	0.6596	NPC231705
Remote Similarity	0.6596	NPC327481
Remote Similarity	0.6582	NPC470441
Remote Similarity	0.6579	NPC307020
Remote Similarity	0.6577	NPC268572
Remote Similarity	0.6573	NPC258056
Remote Similarity	0.6573	NPC45037
Remote Similarity	0.6571	NPC230611
Remote Similarity	0.6568	NPC212699
Remote Similarity	0.6568	NPC56635
Remote Similarity	0.6568	NPC207675
Remote Similarity	0.6561	NPC470392
Remote Similarity	0.6552	NPC474584
Remote Similarity	0.6545	NPC245974
Remote Similarity	0.6543	NPC326241
Remote Similarity	0.6534	NPC248670
Remote Similarity	0.6531	NPC10286
Remote Similarity	0.6531	NPC213
Remote Similarity	0.6531	NPC197470
Remote Similarity	0.6529	NPC287757
Remote Similarity	0.6529	NPC244336
Remote Similarity	0.6529	NPC319320
Remote Similarity	0.6514	NPC40234
Remote Similarity	0.6512	NPC191863
Remote Similarity	0.6512	NPC289776
Remote Similarity	0.6512	NPC133470
Remote Similarity	0.651	NPC317784
Remote Similarity	0.651	NPC142638
Remote Similarity	0.651	NPC314992
Remote Similarity	0.6506	NPC324081
Remote Similarity	0.6503	NPC94862
Remote Similarity	0.6503	NPC106183
Remote Similarity	0.65	NPC242159
Remote Similarity	0.65	NPC313694
Remote Similarity	0.6497	NPC246913
Remote Similarity	0.6497	NPC159767
Remote Similarity	0.6497	NPC155506
Remote Similarity	0.6497	NPC257390
Remote Similarity	0.6497	NPC473402
Remote Similarity	0.6497	NPC476227
Remote Similarity	0.6491	NPC29647
Remote Similarity	0.649	NPC71684
Remote Similarity	0.6488	NPC39431
Remote Similarity	0.6488	NPC475432
Remote Similarity	0.6486	NPC2265
Remote Similarity	0.6483	NPC163674
Remote Similarity	0.6483	NPC227553
Remote Similarity	0.6481	NPC323123
Remote Similarity	0.6481	NPC212850
Remote Similarity	0.6481	NPC83289
Remote Similarity	0.6481	NPC189724
Remote Similarity	0.648	NPC119652
Remote Similarity	0.648	NPC97526
Remote Similarity	0.6471	NPC326349
Remote Similarity	0.6471	NPC323336
Remote Similarity	0.6471	NPC233926
Remote Similarity	0.6471	NPC93343
Remote Similarity	0.6461	NPC50016
Remote Similarity	0.6457	NPC315388
Remote Similarity	0.6456	NPC247018
Remote Similarity	0.6456	NPC307123
Remote Similarity	0.6456	NPC97870
Remote Similarity	0.6453	NPC79328
Remote Similarity	0.6453	NPC241794
Remote Similarity	0.645	NPC476268
Remote Similarity	0.6446	NPC2672
Remote Similarity	0.6444	NPC153554
Remote Similarity	0.6443	NPC137096
Remote Similarity	0.6441	NPC306804
Remote Similarity	0.6441	NPC475532
Remote Similarity	0.6441	NPC273755
Remote Similarity	0.6434	NPC142297
Remote Similarity	0.6433	NPC259665
Remote Similarity	0.6433	NPC89769
Remote Similarity	0.6433	NPC126859
Remote Similarity	0.6432	NPC61332
Remote Similarity	0.6432	NPC240130
Remote Similarity	0.6429	NPC47667
Remote Similarity	0.6429	NPC202198
Remote Similarity	0.6429	NPC56685
Remote Similarity	0.6424	NPC119569
Remote Similarity	0.642	NPC219233
Remote Similarity	0.642	NPC46009
Remote Similarity	0.642	NPC170170
Remote Similarity	0.642	NPC211468
Remote Similarity	0.6417	NPC476565
Remote Similarity	0.641	NPC161593
Remote Similarity	0.641	NPC16031
Remote Similarity	0.641	NPC145888
Remote Similarity	0.6408	NPC211551
Remote Similarity	0.6405	NPC471315
Remote Similarity	0.6405	NPC471314
Remote Similarity	0.6404	NPC17698
Remote Similarity	0.6404	NPC165285
Remote Similarity	0.6404	NPC471165
Remote Similarity	0.64	NPC122009
Remote Similarity	0.64	NPC209463
Remote Similarity	0.64	NPC294516
Remote Similarity	0.64	NPC107938
Remote Similarity	0.6398	NPC77992
Remote Similarity	0.6391	NPC47672
Remote Similarity	0.6383	NPC178902
Remote Similarity	0.6383	NPC164859
Remote Similarity	0.6382	NPC56634
Remote Similarity	0.6378	NPC124626
Remote Similarity	0.6377	NPC311242
Remote Similarity	0.6374	NPC469831
Remote Similarity	0.6369	NPC124802
Remote Similarity	0.6364	NPC209377
Remote Similarity	0.6364	NPC259350
Remote Similarity	0.6364	NPC223236
Remote Similarity	0.6364	NPC473804
Remote Similarity	0.6364	NPC280022
Remote Similarity	0.6358	NPC43275
Remote Similarity	0.6353	NPC244509
Remote Similarity	0.6352	NPC313663
Remote Similarity	0.6352	NPC208757
Remote Similarity	0.634	NPC109151
Remote Similarity	0.6339	NPC469829
Remote Similarity	0.6338	NPC150254
Remote Similarity	0.6338	NPC304761
Remote Similarity	0.6338	NPC226778
Remote Similarity	0.6338	NPC147000
Remote Similarity	0.6337	NPC473738
Remote Similarity	0.6335	NPC64205
Remote Similarity	0.6333	NPC299180
Remote Similarity	0.6333	NPC283468
Remote Similarity	0.6329	NPC474091
Remote Similarity	0.6329	NPC120251
Remote Similarity	0.6328	NPC475123

Drug Structure

NPD7554 OpenBabel08211712022D 43 46 0 0 1 0 0 0 0 0999 V2000 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 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 6.0622 1.5000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 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 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 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 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 14 28 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 26 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 33 1 0 0 0 0 23 40 1 0 0 0 0 25 26 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 32 2 3 0 0 0 31 36 1 0 0 0 0 33 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 37 40 2 0 0 0 0 38 40 1 0 0 0 0 39 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011367
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	558.19
ALogP	-1.2232
MLogP	3.88
XLogP	10.214
HDA	6
HBD	3
Rotatable Bonds	16
TPSA	127.26
RO5 Violation	2