NPASS drugs

Drug Information

Drug ID:	NPD7703
Drug Name:
Molecular Formula:	C32H37NO6S
Canonical SMILES:	COc1ccc(cc1)CCCCCCCCOc1ccc(nc1/C=C/C(=O)O)CSCc1cccc(c1)C(=O)O
Standard InCHI:	InChI=1S/C32H37NO6S/c1-38-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-39-30-18-14-27(33-29(30)17-19-31(34)35)23-40-22-25-10-8-11-26(21-25)32(36)37/h8,10-19,21H,2-7,9,20,22-23H2,1H3,(H,34,35)(H,36,37)/b19-17+
Standard InCHIKey:	QQUXZUFSDIOIFJ-HTXNQAPBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7703

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	245
0.1-0.2	1374
0.2-0.3	5483
0.3-0.4	6940
0.4-0.5	6651
0.5-0.6	9077
0.6-0.7	1028
0.7-0.8	92
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	0.7723	NPC230403
Intermediate Similarity	0.76	NPC194040
Intermediate Similarity	0.756	NPC317572
Intermediate Similarity	0.7523	NPC274640
Intermediate Similarity	0.7512	NPC184408
Intermediate Similarity	0.75	NPC475844
Intermediate Similarity	0.75	NPC320394
Intermediate Similarity	0.7455	NPC478141
Intermediate Similarity	0.7455	NPC474688
Intermediate Similarity	0.7395	NPC87413
Intermediate Similarity	0.7376	NPC144452
Intermediate Similarity	0.7359	NPC291609
Intermediate Similarity	0.7327	NPC39500
Intermediate Similarity	0.7319	NPC313587
Intermediate Similarity	0.7319	NPC315893
Intermediate Similarity	0.7319	NPC316110
Intermediate Similarity	0.7316	NPC124300
Intermediate Similarity	0.7301	NPC474701
Intermediate Similarity	0.7299	NPC470586
Intermediate Similarity	0.7293	NPC477587
Intermediate Similarity	0.7293	NPC477589
Intermediate Similarity	0.729	NPC193238
Intermediate Similarity	0.7286	NPC84347
Intermediate Similarity	0.7286	NPC280714
Intermediate Similarity	0.7285	NPC225279
Intermediate Similarity	0.7273	NPC174576
Intermediate Similarity	0.7265	NPC51388
Intermediate Similarity	0.7248	NPC232225
Intermediate Similarity	0.7243	NPC472287
Intermediate Similarity	0.7243	NPC472286
Intermediate Similarity	0.7235	NPC187501
Intermediate Similarity	0.7233	NPC144381
Intermediate Similarity	0.7232	NPC179287
Intermediate Similarity	0.7229	NPC477586
Intermediate Similarity	0.7229	NPC477588
Intermediate Similarity	0.7229	NPC477590
Intermediate Similarity	0.7229	NPC477585
Intermediate Similarity	0.7225	NPC108847
Intermediate Similarity	0.7222	NPC310618
Intermediate Similarity	0.7215	NPC118228
Intermediate Similarity	0.7209	NPC4687
Intermediate Similarity	0.7209	NPC321428
Intermediate Similarity	0.7207	NPC174760
Intermediate Similarity	0.7195	NPC314270
Intermediate Similarity	0.7193	NPC477516
Intermediate Similarity	0.7189	NPC470020
Intermediate Similarity	0.7176	NPC39679
Intermediate Similarity	0.7176	NPC470280
Intermediate Similarity	0.7175	NPC280799
Intermediate Similarity	0.7173	NPC284348
Intermediate Similarity	0.7169	NPC236668
Intermediate Similarity	0.7164	NPC283152
Intermediate Similarity	0.7163	NPC300156
Intermediate Similarity	0.7162	NPC208084
Intermediate Similarity	0.715	NPC303225
Intermediate Similarity	0.7143	NPC216612
Intermediate Similarity	0.7136	NPC146976
Intermediate Similarity	0.713	NPC150239
Intermediate Similarity	0.713	NPC469439
Intermediate Similarity	0.7113	NPC26850
Intermediate Similarity	0.7113	NPC116573
Intermediate Similarity	0.7111	NPC205372
Intermediate Similarity	0.7105	NPC257142
Intermediate Similarity	0.7098	NPC198503
Intermediate Similarity	0.7087	NPC329631
Intermediate Similarity	0.708	NPC97746
Intermediate Similarity	0.7078	NPC220337
Intermediate Similarity	0.7072	NPC169402
Intermediate Similarity	0.7065	NPC312872
Intermediate Similarity	0.7064	NPC316224
Intermediate Similarity	0.7056	NPC118511
Intermediate Similarity	0.7051	NPC249583
Intermediate Similarity	0.7048	NPC475190
Intermediate Similarity	0.7041	NPC322644
Intermediate Similarity	0.704	NPC131885
Intermediate Similarity	0.704	NPC247803
Intermediate Similarity	0.7037	NPC164374
Intermediate Similarity	0.7037	NPC137929
Intermediate Similarity	0.7035	NPC470894
Intermediate Similarity	0.7035	NPC94842
Intermediate Similarity	0.7034	NPC208522
Intermediate Similarity	0.7032	NPC269367
Intermediate Similarity	0.7029	NPC67401
Intermediate Similarity	0.7019	NPC110741
Intermediate Similarity	0.701	NPC168486
Intermediate Similarity	0.701	NPC222592
Intermediate Similarity	0.7005	NPC45190
Intermediate Similarity	0.7005	NPC90415
Intermediate Similarity	0.7	NPC114335
Intermediate Similarity	0.7	NPC146418
Intermediate Similarity	0.7	NPC141915
Intermediate Similarity	0.7	NPC280964
Remote Similarity	0.6996	NPC6786
Remote Similarity	0.6996	NPC293151
Remote Similarity	0.6995	NPC472284
Remote Similarity	0.6987	NPC165964
Remote Similarity	0.6982	NPC116238
Remote Similarity	0.6978	NPC54066
Remote Similarity	0.6975	NPC161801
Remote Similarity	0.6974	NPC470018
Remote Similarity	0.697	NPC473186
Remote Similarity	0.697	NPC49547
Remote Similarity	0.6961	NPC472168
Remote Similarity	0.696	NPC314633
Remote Similarity	0.6959	NPC473239
Remote Similarity	0.6959	NPC26872
Remote Similarity	0.6957	NPC42591
Remote Similarity	0.6951	NPC3207
Remote Similarity	0.6946	NPC288943
Remote Similarity	0.6943	NPC74575
Remote Similarity	0.6943	NPC186351
Remote Similarity	0.6942	NPC243058
Remote Similarity	0.6938	NPC183805
Remote Similarity	0.6933	NPC315804
Remote Similarity	0.6933	NPC313804
Remote Similarity	0.6933	NPC298436
Remote Similarity	0.6931	NPC191310
Remote Similarity	0.6927	NPC314855
Remote Similarity	0.6927	NPC315638
Remote Similarity	0.6927	NPC313345
Remote Similarity	0.6927	NPC313796
Remote Similarity	0.692	NPC312645
Remote Similarity	0.6916	NPC210434
Remote Similarity	0.6912	NPC315631
Remote Similarity	0.691	NPC39370
Remote Similarity	0.6908	NPC207851
Remote Similarity	0.6908	NPC203635
Remote Similarity	0.6908	NPC62069
Remote Similarity	0.6906	NPC16066
Remote Similarity	0.6901	NPC109922
Remote Similarity	0.6897	NPC471004
Remote Similarity	0.6895	NPC283117
Remote Similarity	0.6895	NPC314297
Remote Similarity	0.6895	NPC315545
Remote Similarity	0.6893	NPC118776
Remote Similarity	0.6892	NPC310211
Remote Similarity	0.6892	NPC308137
Remote Similarity	0.6892	NPC38237
Remote Similarity	0.689	NPC206186
Remote Similarity	0.689	NPC66083
Remote Similarity	0.6884	NPC18487
Remote Similarity	0.6884	NPC128823
Remote Similarity	0.6883	NPC24019
Remote Similarity	0.688	NPC473187
Remote Similarity	0.6875	NPC241025
Remote Similarity	0.6872	NPC326930
Remote Similarity	0.6872	NPC475301
Remote Similarity	0.687	NPC140296
Remote Similarity	0.6869	NPC90229
Remote Similarity	0.6866	NPC44161
Remote Similarity	0.6863	NPC194724
Remote Similarity	0.6862	NPC58209
Remote Similarity	0.6861	NPC250448
Remote Similarity	0.6856	NPC473449
Remote Similarity	0.6854	NPC146724
Remote Similarity	0.685	NPC172355
Remote Similarity	0.6849	NPC160100
Remote Similarity	0.6849	NPC304183
Remote Similarity	0.6847	NPC294375
Remote Similarity	0.6845	NPC478032
Remote Similarity	0.6844	NPC13603
Remote Similarity	0.6842	NPC204385
Remote Similarity	0.6835	NPC210296
Remote Similarity	0.6834	NPC177404
Remote Similarity	0.6827	NPC227824
Remote Similarity	0.682	NPC98864
Remote Similarity	0.6816	NPC41717
Remote Similarity	0.6816	NPC314861
Remote Similarity	0.6814	NPC46561
Remote Similarity	0.6812	NPC206201
Remote Similarity	0.6809	NPC470017
Remote Similarity	0.6808	NPC45850
Remote Similarity	0.6806	NPC470404
Remote Similarity	0.6806	NPC470394
Remote Similarity	0.6806	NPC470403
Remote Similarity	0.6804	NPC314648
Remote Similarity	0.6803	NPC85879
Remote Similarity	0.6803	NPC53255
Remote Similarity	0.6802	NPC314834
Remote Similarity	0.68	NPC152768
Remote Similarity	0.68	NPC148183
Remote Similarity	0.6796	NPC256268
Remote Similarity	0.6795	NPC22481
Remote Similarity	0.6793	NPC41501
Remote Similarity	0.6792	NPC469390
Remote Similarity	0.6789	NPC475112
Remote Similarity	0.6789	NPC475085
Remote Similarity	0.6789	NPC129897
Remote Similarity	0.6789	NPC291535
Remote Similarity	0.6787	NPC470931
Remote Similarity	0.6786	NPC317752
Remote Similarity	0.6786	NPC89508
Remote Similarity	0.678	NPC470022
Remote Similarity	0.6778	NPC188400
Remote Similarity	0.6778	NPC15406
Remote Similarity	0.6776	NPC135950
Remote Similarity	0.6774	NPC470279
Remote Similarity	0.6774	NPC328928
Remote Similarity	0.6773	NPC476106
Remote Similarity	0.6771	NPC23294

Drug Structure

NPD7703 OpenBabel08211712032D 42 44 0 0 0 0 0 0 0 0999 V2000 -12.1244 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 -2.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -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 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 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 -11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 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 0.0000 -2.0000 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 -2.5981 -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 3.4641 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 -9.5263 -1.5000 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 6.0622 -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 -11.2583 -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 -0.8660 -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 6.9282 0.0000 0.0000 C 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 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 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 38 1 0 0 0 0 2 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 7 1 0 0 0 0 6 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 2 0 0 0 0 12 15 1 0 0 0 0 12 24 2 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 28 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 28 38 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 39 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 35 41 1 0 0 0 0 37 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004058
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6435820
ChEBI
CAS Number

Drug Properties

Molecular Weight	563.23
ALogP	-1.3646
MLogP	4.1
XLogP	9.557
HDA	5
HBD	2
Rotatable Bonds	21
TPSA	131.25
RO5 Violation	2