NPASS drugs

Drug Information

Drug ID:	NPD7579
Drug Name:
Molecular Formula:	C31H36ClN3O3S
Canonical SMILES:	Clc1cccc(c1)S(=O)(=O)c1ccc(cc1)CC1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(c1N)C
Standard InCHI:	InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3
Standard InCHIKey:	VMJKUCKTXMESQR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7579

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	361
0.1-0.2	2578
0.2-0.3	10691
0.3-0.4	13050
0.4-0.5	3652
0.5-0.6	520
0.6-0.7	38
0.7-0.8	0
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
Remote Similarity	0.6977	NPC313850
Remote Similarity	0.6374	NPC117032
Remote Similarity	0.6349	NPC475248
Remote Similarity	0.6349	NPC63047
Remote Similarity	0.6301	NPC316104
Remote Similarity	0.6301	NPC162417
Remote Similarity	0.6265	NPC257490
Remote Similarity	0.625	NPC83214
Remote Similarity	0.6228	NPC268534
Remote Similarity	0.6221	NPC126458
Remote Similarity	0.6213	NPC79698
Remote Similarity	0.6205	NPC112373
Remote Similarity	0.6205	NPC258531
Remote Similarity	0.6205	NPC161956
Remote Similarity	0.6171	NPC300299
Remote Similarity	0.6145	NPC177684
Remote Similarity	0.6145	NPC291962
Remote Similarity	0.6124	NPC130251
Remote Similarity	0.6096	NPC84317
Remote Similarity	0.6091	NPC286994
Remote Similarity	0.6089	NPC471164
Remote Similarity	0.6071	NPC103292
Remote Similarity	0.6067	NPC469560
Remote Similarity	0.6053	NPC469741
Remote Similarity	0.6032	NPC154478
Remote Similarity	0.6023	NPC313352
Remote Similarity	0.6021	NPC138293
Remote Similarity	0.6021	NPC113056
Remote Similarity	0.6021	NPC189116
Remote Similarity	0.602	NPC141612
Remote Similarity	0.602	NPC17273
Remote Similarity	0.602	NPC135601
Remote Similarity	0.6012	NPC179605
Remote Similarity	0.6012	NPC279385
Remote Similarity	0.6	NPC194857
Remote Similarity	0.6	NPC473962
Remote Similarity	0.6	NPC32858
Remote Similarity	0.6	NPC207428
Remote Similarity	0.5989	NPC295021
Remote Similarity	0.5979	NPC222029
Remote Similarity	0.5979	NPC472118
Remote Similarity	0.5979	NPC477887
Remote Similarity	0.5977	NPC473417
Remote Similarity	0.5975	NPC167336
Remote Similarity	0.5968	NPC66936
Remote Similarity	0.5952	NPC226143
Remote Similarity	0.5945	NPC471741
Remote Similarity	0.5941	NPC39818
Remote Similarity	0.5928	NPC476440
Remote Similarity	0.5922	NPC122553
Remote Similarity	0.592	NPC209389
Remote Similarity	0.5918	NPC242269
Remote Similarity	0.5912	NPC301760
Remote Similarity	0.5912	NPC2823
Remote Similarity	0.5891	NPC133003
Remote Similarity	0.5871	NPC470317
Remote Similarity	0.5866	NPC325599
Remote Similarity	0.5866	NPC471123
Remote Similarity	0.5856	NPC207554
Remote Similarity	0.5854	NPC313293
Remote Similarity	0.5854	NPC181390
Remote Similarity	0.5847	NPC478040
Remote Similarity	0.5847	NPC469537
Remote Similarity	0.5833	NPC316906
Remote Similarity	0.5829	NPC473329
Remote Similarity	0.5824	NPC316582
Remote Similarity	0.5819	NPC40364
Remote Similarity	0.5815	NPC136002
Remote Similarity	0.5814	NPC254698
Remote Similarity	0.5812	NPC113946
Remote Similarity	0.5802	NPC172170
Remote Similarity	0.5799	NPC228515
Remote Similarity	0.5795	NPC279527
Remote Similarity	0.5795	NPC214960
Remote Similarity	0.5787	NPC355
Remote Similarity	0.5779	NPC471743
Remote Similarity	0.5776	NPC473418
Remote Similarity	0.5764	NPC21429
Remote Similarity	0.5749	NPC113099
Remote Similarity	0.5744	NPC472106
Remote Similarity	0.5741	NPC477999
Remote Similarity	0.5738	NPC471574
Remote Similarity	0.5738	NPC470301
Remote Similarity	0.573	NPC470822
Remote Similarity	0.5729	NPC104345
Remote Similarity	0.5729	NPC470548
Remote Similarity	0.5722	NPC472101
Remote Similarity	0.5722	NPC472120
Remote Similarity	0.5714	NPC322433
Remote Similarity	0.5706	NPC472245
Remote Similarity	0.5706	NPC187231
Remote Similarity	0.5706	NPC477432
Remote Similarity	0.5699	NPC276085
Remote Similarity	0.5691	NPC109787
Remote Similarity	0.569	NPC192533
Remote Similarity	0.5678	NPC177261
Remote Similarity	0.567	NPC225319
Remote Similarity	0.567	NPC472102
Remote Similarity	0.567	NPC309531
Remote Similarity	0.5668	NPC324445
Remote Similarity	0.5652	NPC186284
Remote Similarity	0.5652	NPC103119
Remote Similarity	0.5652	NPC316202
Remote Similarity	0.5652	NPC22082
Remote Similarity	0.5652	NPC255909
Remote Similarity	0.5644	NPC475094
Remote Similarity	0.5641	NPC282339
Remote Similarity	0.5641	NPC99632
Remote Similarity	0.5637	NPC470205
Remote Similarity	0.5632	NPC154602
Remote Similarity	0.5632	NPC243756
Remote Similarity	0.5628	NPC318183
Remote Similarity	0.5625	NPC324091
Remote Similarity	0.5625	NPC471196
Remote Similarity	0.5625	NPC471195
Remote Similarity	0.5613	NPC472542
Remote Similarity	0.5613	NPC472541
Remote Similarity	0.5607	NPC475915

Drug Structure

NPD7579 OpenBabel08211712022D 41 45 0 0 1 0 0 0 0 0999 V2000 -9.5263 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 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 -8.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 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 -6.9282 6.0000 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 -0.8660 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 1.5000 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 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 C 0 0 0 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 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 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 -8.6603 7.0000 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 -0.8660 4.5000 0.0000 C 0 0 3 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 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 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 8.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.1962 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 8.5000 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 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 22 1 0 0 0 0 5 25 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 10 1 0 0 0 0 8 23 2 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 27 2 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 34 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 28 1 0 0 0 0 22 30 2 0 0 0 0 25 32 1 0 0 0 0 26 34 1 0 0 0 0 27 39 1 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 31 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 33 40 1 0 0 0 0 33 41 1 0 0 0 0 37 39 2 0 0 0 0 38 39 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004557
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9894173
ChEBI
CAS Number

Drug Properties

Molecular Weight	565.22
ALogP	-1.5513
MLogP	3.99
XLogP	6.97
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	92.09
RO5 Violation	1