NPASS drugs

Drug Information

Drug ID:	NPD7538
Drug Name:
Molecular Formula:	C31H25FN2O3
Canonical SMILES:	Fc1cccc(c1)CN(c1ccc(cc1)OCc1ccc2c(n1)cccc2)Cc1ccc(cc1)C(=O)O
Standard InCHI:	InChI=1S/C31H25FN2O3/c32-26-6-3-4-23(18-26)20-34(19-22-8-10-25(11-9-22)31(35)36)28-14-16-29(17-15-28)37-21-27-13-12-24-5-1-2-7-30(24)33-27/h1-18H,19-21H2,(H,35,36)
Standard InCHIKey:	KRCUWCAUDKTMPB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7538

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	292
0.1-0.2	1605
0.2-0.3	7651
0.3-0.4	4802
0.4-0.5	9988
0.5-0.6	5076
0.6-0.7	1307
0.7-0.8	169
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	0.7933	NPC193238
Intermediate Similarity	0.7871	NPC230403
Intermediate Similarity	0.775	NPC194040
Intermediate Similarity	0.7679	NPC329631
Intermediate Similarity	0.7678	NPC321428
Intermediate Similarity	0.7596	NPC280714
Intermediate Similarity	0.758	NPC472099
Intermediate Similarity	0.7556	NPC473186
Intermediate Similarity	0.7532	NPC208522
Intermediate Similarity	0.7511	NPC216612
Intermediate Similarity	0.751	NPC227824
Intermediate Similarity	0.75	NPC472098
Intermediate Similarity	0.7489	NPC39370
Intermediate Similarity	0.7488	NPC470020
Intermediate Similarity	0.7468	NPC161801
Intermediate Similarity	0.7461	NPC322644
Intermediate Similarity	0.7444	NPC473449
Intermediate Similarity	0.7418	NPC329708
Intermediate Similarity	0.7418	NPC47059
Intermediate Similarity	0.7418	NPC165349
Intermediate Similarity	0.7418	NPC118832
Intermediate Similarity	0.7418	NPC264166
Intermediate Similarity	0.7418	NPC274291
Intermediate Similarity	0.7416	NPC90229
Intermediate Similarity	0.7414	NPC291609
Intermediate Similarity	0.7409	NPC184408
Intermediate Similarity	0.7387	NPC280799
Intermediate Similarity	0.7387	NPC303225
Intermediate Similarity	0.7385	NPC316181
Intermediate Similarity	0.7385	NPC151781
Intermediate Similarity	0.7385	NPC74562
Intermediate Similarity	0.7383	NPC300156
Intermediate Similarity	0.7379	NPC144381
Intermediate Similarity	0.7371	NPC124300
Intermediate Similarity	0.735	NPC84347
Intermediate Similarity	0.735	NPC310618
Intermediate Similarity	0.7333	NPC470018
Intermediate Similarity	0.733	NPC96321
Intermediate Similarity	0.733	NPC174576
Intermediate Similarity	0.7325	NPC49547
Intermediate Similarity	0.7313	NPC283152
Intermediate Similarity	0.7301	NPC74575
Intermediate Similarity	0.7301	NPC157931
Intermediate Similarity	0.7294	NPC87413
Intermediate Similarity	0.729	NPC317572
Intermediate Similarity	0.7282	NPC66083
Intermediate Similarity	0.7273	NPC16066
Intermediate Similarity	0.7273	NPC15801
Intermediate Similarity	0.7269	NPC53344
Intermediate Similarity	0.7268	NPC26850
Intermediate Similarity	0.7265	NPC128115
Intermediate Similarity	0.726	NPC264176
Intermediate Similarity	0.7249	NPC474192
Intermediate Similarity	0.7249	NPC475720
Intermediate Similarity	0.7248	NPC269367
Intermediate Similarity	0.7248	NPC471304
Intermediate Similarity	0.724	NPC152768
Intermediate Similarity	0.724	NPC148183
Intermediate Similarity	0.7235	NPC470280
Intermediate Similarity	0.7233	NPC90415
Intermediate Similarity	0.7227	NPC39500
Intermediate Similarity	0.7227	NPC250448
Intermediate Similarity	0.7225	NPC257851
Intermediate Similarity	0.7222	NPC72905
Intermediate Similarity	0.7222	NPC45190
Intermediate Similarity	0.7222	NPC472111
Intermediate Similarity	0.722	NPC320394
Intermediate Similarity	0.7208	NPC118511
Intermediate Similarity	0.7205	NPC474688
Intermediate Similarity	0.72	NPC478141
Intermediate Similarity	0.7193	NPC274640
Intermediate Similarity	0.719	NPC129897
Intermediate Similarity	0.7188	NPC132642
Intermediate Similarity	0.7185	NPC165964
Intermediate Similarity	0.7179	NPC477066
Intermediate Similarity	0.7179	NPC475844
Intermediate Similarity	0.7178	NPC478083
Intermediate Similarity	0.7171	NPC243058
Intermediate Similarity	0.7169	NPC309845
Intermediate Similarity	0.7168	NPC205372
Intermediate Similarity	0.7167	NPC329982
Intermediate Similarity	0.7163	NPC183805
Intermediate Similarity	0.7162	NPC469928
Intermediate Similarity	0.7149	NPC478081
Intermediate Similarity	0.7143	NPC472286
Intermediate Similarity	0.7143	NPC472287
Intermediate Similarity	0.7143	NPC132385
Intermediate Similarity	0.7137	NPC478080
Intermediate Similarity	0.7137	NPC97746
Intermediate Similarity	0.7136	NPC187501
Intermediate Similarity	0.7136	NPC146418
Intermediate Similarity	0.7136	NPC203635
Intermediate Similarity	0.713	NPC477112
Intermediate Similarity	0.713	NPC312645
Intermediate Similarity	0.713	NPC475774
Intermediate Similarity	0.7129	NPC312872
Intermediate Similarity	0.7124	NPC144452
Intermediate Similarity	0.7119	NPC142385
Intermediate Similarity	0.7117	NPC118228
Intermediate Similarity	0.7116	NPC470586
Intermediate Similarity	0.7113	NPC26872
Intermediate Similarity	0.7111	NPC323969
Intermediate Similarity	0.711	NPC4687
Intermediate Similarity	0.7101	NPC42591
Intermediate Similarity	0.7098	NPC473041
Intermediate Similarity	0.7098	NPC131885
Intermediate Similarity	0.7094	NPC288943
Intermediate Similarity	0.7093	NPC314633
Intermediate Similarity	0.7093	NPC322482
Intermediate Similarity	0.7083	NPC137353
Intermediate Similarity	0.7082	NPC470017
Intermediate Similarity	0.7082	NPC473187
Intermediate Similarity	0.7078	NPC287208
Intermediate Similarity	0.7078	NPC470931
Intermediate Similarity	0.7078	NPC39679
Intermediate Similarity	0.7076	NPC477067
Intermediate Similarity	0.7076	NPC478082
Intermediate Similarity	0.7075	NPC276517
Intermediate Similarity	0.7074	NPC478078
Intermediate Similarity	0.7072	NPC317752
Intermediate Similarity	0.7072	NPC236668
Intermediate Similarity	0.7071	NPC177404
Intermediate Similarity	0.7066	NPC472435
Intermediate Similarity	0.7064	NPC475816
Intermediate Similarity	0.7064	NPC41501
Intermediate Similarity	0.7061	NPC21638
Intermediate Similarity	0.7059	NPC219848
Intermediate Similarity	0.7056	NPC102008
Intermediate Similarity	0.7056	NPC474916
Intermediate Similarity	0.7056	NPC260434
Intermediate Similarity	0.7056	NPC474701
Intermediate Similarity	0.7053	NPC207851
Intermediate Similarity	0.7051	NPC6786
Intermediate Similarity	0.7051	NPC470022
Intermediate Similarity	0.7051	NPC477587
Intermediate Similarity	0.7051	NPC477589
Intermediate Similarity	0.7051	NPC476098
Intermediate Similarity	0.7051	NPC476995
Intermediate Similarity	0.7051	NPC223427
Intermediate Similarity	0.7048	NPC210434
Intermediate Similarity	0.7045	NPC469589
Intermediate Similarity	0.7043	NPC471762
Intermediate Similarity	0.704	NPC237740
Intermediate Similarity	0.704	NPC477979
Intermediate Similarity	0.704	NPC146976
Intermediate Similarity	0.7039	NPC182222
Intermediate Similarity	0.7037	NPC472589
Intermediate Similarity	0.7037	NPC318068
Intermediate Similarity	0.7035	NPC225279
Intermediate Similarity	0.7035	NPC174760
Intermediate Similarity	0.7035	NPC150239
Intermediate Similarity	0.7032	NPC315545
Intermediate Similarity	0.7032	NPC314297
Intermediate Similarity	0.7029	NPC218388
Intermediate Similarity	0.7029	NPC17437
Intermediate Similarity	0.7027	NPC94157
Intermediate Similarity	0.7027	NPC318299
Intermediate Similarity	0.7025	NPC472588
Intermediate Similarity	0.7024	NPC256268
Intermediate Similarity	0.7018	NPC51388
Intermediate Similarity	0.7012	NPC316110
Intermediate Similarity	0.7012	NPC313587
Intermediate Similarity	0.7012	NPC473800
Intermediate Similarity	0.7012	NPC315893
Intermediate Similarity	0.7008	NPC258048
Intermediate Similarity	0.7004	NPC473540
Intermediate Similarity	0.7004	NPC198503
Intermediate Similarity	0.7	NPC140296
Intermediate Similarity	0.7	NPC82548
Remote Similarity	0.6996	NPC89508
Remote Similarity	0.6992	NPC477590
Remote Similarity	0.6992	NPC477588
Remote Similarity	0.6992	NPC477585
Remote Similarity	0.6992	NPC477586
Remote Similarity	0.6991	NPC298436
Remote Similarity	0.6991	NPC74360
Remote Similarity	0.6987	NPC179287
Remote Similarity	0.6986	NPC315638
Remote Similarity	0.6986	NPC313796
Remote Similarity	0.6986	NPC314855
Remote Similarity	0.6986	NPC317373
Remote Similarity	0.6986	NPC313345
Remote Similarity	0.6983	NPC476999
Remote Similarity	0.6982	NPC294375
Remote Similarity	0.6981	NPC114335
Remote Similarity	0.6981	NPC280964
Remote Similarity	0.6981	NPC141915
Remote Similarity	0.698	NPC472436
Remote Similarity	0.6977	NPC472284
Remote Similarity	0.6975	NPC316224
Remote Similarity	0.697	NPC311906
Remote Similarity	0.697	NPC476997
Remote Similarity	0.697	NPC194740
Remote Similarity	0.6965	NPC41717
Remote Similarity	0.6962	NPC210296
Remote Similarity	0.696	NPC469439
Remote Similarity	0.696	NPC54066
Remote Similarity	0.6957	NPC206201
Remote Similarity	0.6955	NPC270918
Remote Similarity	0.6955	NPC249583

Drug Structure

NPD7538 OpenBabel08211712022D 38 42 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 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 -0.8660 6.5000 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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 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 -5.1962 3.0000 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 -1.5000 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 -0.8660 1.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -3.4641 3.0000 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 0.0000 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 -0.0000 6.0000 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 -1.7321 2.0000 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 0.8660 0.5000 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 6.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 23 1 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 30 2 0 0 0 0 8 10 1 0 0 0 0 8 22 2 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 2 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 29 2 0 0 0 0 17 29 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 29 37 1 0 0 0 0 30 33 1 0 0 0 0 31 35 1 0 0 0 0 31 36 2 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000622
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	131627
ChEBI
CAS Number

Drug Properties

Molecular Weight	492.18
ALogP	0.1338
MLogP	4.21
XLogP	8.589
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	62.66
RO5 Violation	1