NPASS drugs

Drug Information

Drug ID:	NPD6897
Drug Name:
Molecular Formula:	C27H38N2O4
Canonical SMILES:	CCCCCN(C(=O)[C@H](N=C(c1ccc2c(c1)cccc2)O)CCCC(=O)O)CCCCC
Standard InCHI:	InChI=1S/C27H38N2O4/c1-3-5-9-18-29(19-10-6-4-2)27(33)24(14-11-15-25(30)31)28-26(32)23-17-16-21-12-7-8-13-22(21)20-23/h7-8,12-13,16-17,20,24H,3-6,9-11,14-15,18-19H2,1-2H3,(H,28,32)(H,30,31)/t24-/m1/s1
Standard InCHIKey:	VHCOMPFCZPOZFX-XMMPIXPASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6897

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	118
0.1-0.2	709
0.2-0.3	2316
0.3-0.4	8357
0.4-0.5	12840
0.5-0.6	5877
0.6-0.7	626
0.7-0.8	47
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	0.7574	NPC470545
Intermediate Similarity	0.7518	NPC470546
Intermediate Similarity	0.75	NPC470544
Intermediate Similarity	0.7434	NPC311658
Intermediate Similarity	0.7394	NPC4974
Intermediate Similarity	0.7361	NPC469666
Intermediate Similarity	0.732	NPC16188
Intermediate Similarity	0.7267	NPC153007
Intermediate Similarity	0.7248	NPC127741
Intermediate Similarity	0.7241	NPC111428
Intermediate Similarity	0.7241	NPC473322
Intermediate Similarity	0.7234	NPC71684
Intermediate Similarity	0.7226	NPC33742
Intermediate Similarity	0.7226	NPC254798
Intermediate Similarity	0.7211	NPC257390
Intermediate Similarity	0.7172	NPC210950
Intermediate Similarity	0.7172	NPC199738
Intermediate Similarity	0.7171	NPC161069
Intermediate Similarity	0.7143	NPC45033
Intermediate Similarity	0.7143	NPC475544
Intermediate Similarity	0.7143	NPC255447
Intermediate Similarity	0.7143	NPC220698
Intermediate Similarity	0.7134	NPC233702
Intermediate Similarity	0.7126	NPC476227
Intermediate Similarity	0.7124	NPC315283
Intermediate Similarity	0.7124	NPC314388
Intermediate Similarity	0.7105	NPC476989
Intermediate Similarity	0.7099	NPC318154
Intermediate Similarity	0.7095	NPC246079
Intermediate Similarity	0.7095	NPC246913
Intermediate Similarity	0.7089	NPC202198
Intermediate Similarity	0.7086	NPC132636
Intermediate Similarity	0.7078	NPC316008
Intermediate Similarity	0.7078	NPC313867
Intermediate Similarity	0.7063	NPC109151
Intermediate Similarity	0.7048	NPC276506
Intermediate Similarity	0.7047	NPC313663
Intermediate Similarity	0.7047	NPC244866
Intermediate Similarity	0.7042	NPC200964
Intermediate Similarity	0.7037	NPC469243
Intermediate Similarity	0.7034	NPC101719
Intermediate Similarity	0.7032	NPC314358
Intermediate Similarity	0.7032	NPC81026
Intermediate Similarity	0.7029	NPC35850
Intermediate Similarity	0.7029	NPC276949
Intermediate Similarity	0.7014	NPC6975
Intermediate Similarity	0.7012	NPC63931
Remote Similarity	0.6987	NPC138775
Remote Similarity	0.6987	NPC475578
Remote Similarity	0.6974	NPC242159
Remote Similarity	0.6974	NPC313694
Remote Similarity	0.697	NPC290755
Remote Similarity	0.697	NPC304074
Remote Similarity	0.697	NPC471771
Remote Similarity	0.6968	NPC473922
Remote Similarity	0.6968	NPC266741
Remote Similarity	0.6968	NPC209509
Remote Similarity	0.6966	NPC222466
Remote Similarity	0.6959	NPC200589
Remote Similarity	0.6954	NPC293377
Remote Similarity	0.6954	NPC476102
Remote Similarity	0.6954	NPC260045
Remote Similarity	0.6954	NPC76785
Remote Similarity	0.6954	NPC474787
Remote Similarity	0.6954	NPC273907
Remote Similarity	0.6954	NPC9687
Remote Similarity	0.6954	NPC474811
Remote Similarity	0.6954	NPC90194
Remote Similarity	0.6954	NPC474855
Remote Similarity	0.6954	NPC151706
Remote Similarity	0.6954	NPC118099
Remote Similarity	0.6954	NPC79465
Remote Similarity	0.6954	NPC475318
Remote Similarity	0.6954	NPC49577
Remote Similarity	0.6954	NPC475598
Remote Similarity	0.6946	NPC198254
Remote Similarity	0.6946	NPC274198
Remote Similarity	0.6937	NPC39431
Remote Similarity	0.6928	NPC163392
Remote Similarity	0.6928	NPC294516
Remote Similarity	0.6928	NPC239762
Remote Similarity	0.6928	NPC107938
Remote Similarity	0.6923	NPC190663
Remote Similarity	0.6923	NPC279871
Remote Similarity	0.6923	NPC26108
Remote Similarity	0.6914	NPC93343
Remote Similarity	0.6909	NPC189116
Remote Similarity	0.6909	NPC223207
Remote Similarity	0.6905	NPC89831
Remote Similarity	0.6894	NPC473580
Remote Similarity	0.6894	NPC476268
Remote Similarity	0.6884	NPC66208
Remote Similarity	0.6883	NPC269398
Remote Similarity	0.6883	NPC263493
Remote Similarity	0.6882	NPC196243
Remote Similarity	0.6879	NPC328824
Remote Similarity	0.6879	NPC14672
Remote Similarity	0.6879	NPC329761
Remote Similarity	0.6879	NPC315276
Remote Similarity	0.6879	NPC225648
Remote Similarity	0.6879	NPC239357
Remote Similarity	0.6879	NPC285926
Remote Similarity	0.6875	NPC122590
Remote Similarity	0.6875	NPC202521
Remote Similarity	0.6867	NPC61004
Remote Similarity	0.6867	NPC326966
Remote Similarity	0.6864	NPC306804
Remote Similarity	0.6864	NPC137627
Remote Similarity	0.6855	NPC473491
Remote Similarity	0.6846	NPC325651
Remote Similarity	0.6845	NPC40234
Remote Similarity	0.6828	NPC160493
Remote Similarity	0.6824	NPC158277
Remote Similarity	0.6824	NPC159767
Remote Similarity	0.6824	NPC155506
Remote Similarity	0.6824	NPC473354
Remote Similarity	0.6821	NPC3202
Remote Similarity	0.6815	NPC262077
Remote Similarity	0.6815	NPC211551
Remote Similarity	0.6812	NPC319579
Remote Similarity	0.6812	NPC475002
Remote Similarity	0.6812	NPC95126
Remote Similarity	0.681	NPC217801
Remote Similarity	0.6806	NPC476990
Remote Similarity	0.6805	NPC230611
Remote Similarity	0.6802	NPC194671
Remote Similarity	0.6802	NPC269750
Remote Similarity	0.68	NPC183722
Remote Similarity	0.68	NPC130309
Remote Similarity	0.6797	NPC6913
Remote Similarity	0.6797	NPC471264
Remote Similarity	0.6797	NPC471265
Remote Similarity	0.6795	NPC476978
Remote Similarity	0.6794	NPC33168
Remote Similarity	0.6792	NPC476757
Remote Similarity	0.6788	NPC241794
Remote Similarity	0.6788	NPC318327
Remote Similarity	0.6779	NPC296712
Remote Similarity	0.6776	NPC474473
Remote Similarity	0.6776	NPC132847
Remote Similarity	0.6774	NPC150712
Remote Similarity	0.6772	NPC145113
Remote Similarity	0.6772	NPC135121
Remote Similarity	0.677	NPC262166
Remote Similarity	0.677	NPC5194
Remote Similarity	0.677	NPC473341
Remote Similarity	0.677	NPC261934
Remote Similarity	0.6768	NPC319320
Remote Similarity	0.6768	NPC287757
Remote Similarity	0.6765	NPC273755
Remote Similarity	0.6755	NPC45191
Remote Similarity	0.6753	NPC77992
Remote Similarity	0.6752	NPC5620
Remote Similarity	0.6752	NPC315266
Remote Similarity	0.6752	NPC471680
Remote Similarity	0.675	NPC7817
Remote Similarity	0.675	NPC475168
Remote Similarity	0.6747	NPC289776
Remote Similarity	0.6747	NPC471052
Remote Similarity	0.6747	NPC133470
Remote Similarity	0.6747	NPC471053
Remote Similarity	0.6747	NPC191863
Remote Similarity	0.6747	NPC471051
Remote Similarity	0.6746	NPC476749
Remote Similarity	0.6743	NPC294951
Remote Similarity	0.6731	NPC139326
Remote Similarity	0.673	NPC105717
Remote Similarity	0.673	NPC9373
Remote Similarity	0.6728	NPC275839
Remote Similarity	0.6727	NPC235460
Remote Similarity	0.6726	NPC141957
Remote Similarity	0.6725	NPC165285
Remote Similarity	0.6725	NPC473402
Remote Similarity	0.6718	NPC3371
Remote Similarity	0.6714	NPC474584
Remote Similarity	0.6712	NPC252878
Remote Similarity	0.6711	NPC476353
Remote Similarity	0.6708	NPC162104
Remote Similarity	0.6691	NPC473418
Remote Similarity	0.669	NPC80150
Remote Similarity	0.6689	NPC472414
Remote Similarity	0.6689	NPC47667
Remote Similarity	0.6688	NPC68865
Remote Similarity	0.6687	NPC476444
Remote Similarity	0.6687	NPC2501
Remote Similarity	0.6686	NPC50016
Remote Similarity	0.6667	NPC248283
Remote Similarity	0.6667	NPC239770
Remote Similarity	0.6667	NPC64897
Remote Similarity	0.6667	NPC56685
Remote Similarity	0.6667	NPC472413
Remote Similarity	0.6667	NPC90693
Remote Similarity	0.6667	NPC153554
Remote Similarity	0.6667	NPC46427
Remote Similarity	0.6667	NPC475532
Remote Similarity	0.6648	NPC471049
Remote Similarity	0.6648	NPC471050
Remote Similarity	0.6648	NPC471048
Remote Similarity	0.6647	NPC475204
Remote Similarity	0.6647	NPC475123

Drug Structure

NPD6897 OpenBabel08211710072D 35 36 0 0 1 0 0 0 0 0999 V2000 -6.0622 -4.5000 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 -6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -4.3301 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 1.7321 0.0000 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 -4.3301 0.5000 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 0.8660 -1.5000 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 -2.5981 -1.5000 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 -0.8660 -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 -6.0622 -1.5000 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 -0.8660 0.5000 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 0.0000 -0.0000 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 -3.4641 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 21 2 0 0 0 0 13 22 2 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 23 26 1 0 0 0 0 24 14 1 6 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 28 2 3 0 0 0 26 32 1 0 0 0 0 27 29 1 0 0 0 0 27 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014548
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44381915
ChEBI
CAS Number

Drug Properties

Molecular Weight	454.28
ALogP	-3.2567
MLogP	3.77
XLogP	8.023
HDA	6
HBD	2
Rotatable Bonds	20
TPSA	90.2
RO5 Violation	2