NPASS drugs

Drug Information

Drug ID:	NPD4608
Drug Name:	Mesoridazine Besylate
Molecular Formula:	C21H26N2OS2.C6H6O3S
Canonical SMILES:	OS(=O)(=O)c1ccccc1.CN1CCCCC1CCN1c2ccccc2Sc2c1cc(cc2)S(=O)C
Standard InCHI:	InChI=1S/C21H26N2OS2.C6H6O3S/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)
Standard InCHIKey:	CRJHBCPQHRVYBS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4608

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	599
0.1-0.2	10604
0.2-0.3	13223
0.3-0.4	4392
0.4-0.5	1808
0.5-0.6	253
0.6-0.7	8
0.7-0.8	3
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	0.7895	NPC473417
Intermediate Similarity	0.7603	NPC328877
Intermediate Similarity	0.7154	NPC291610
Remote Similarity	0.697	NPC218710
Remote Similarity	0.6733	NPC320863
Remote Similarity	0.6312	NPC475915
Remote Similarity	0.6198	NPC229477
Remote Similarity	0.6139	NPC321617
Remote Similarity	0.6096	NPC252794
Remote Similarity	0.6028	NPC313449
Remote Similarity	0.6014	NPC328590
Remote Similarity	0.5902	NPC134825
Remote Similarity	0.5873	NPC315403
Remote Similarity	0.5857	NPC187036
Remote Similarity	0.5857	NPC296163
Remote Similarity	0.5839	NPC302790
Remote Similarity	0.5821	NPC474430
Remote Similarity	0.5804	NPC192209
Remote Similarity	0.5804	NPC31651
Remote Similarity	0.58	NPC321053
Remote Similarity	0.5794	NPC297532
Remote Similarity	0.5781	NPC470926
Remote Similarity	0.5775	NPC288232
Remote Similarity	0.5772	NPC273714
Remote Similarity	0.5733	NPC476140
Remote Similarity	0.5714	NPC43655
Remote Similarity	0.5689	NPC469897
Remote Similarity	0.5672	NPC326792
Remote Similarity	0.5655	NPC474791
Remote Similarity	0.5655	NPC264580
Remote Similarity	0.5652	NPC20322
Remote Similarity	0.5652	NPC79618
Remote Similarity	0.5652	NPC434
Remote Similarity	0.5629	NPC476950
Remote Similarity	0.5629	NPC135488
Remote Similarity	0.5629	NPC469949
Remote Similarity	0.5625	NPC107135
Remote Similarity	0.562	NPC313362
Remote Similarity	0.5617	NPC469735
Remote Similarity	0.5616	NPC226143

Drug Structure

NPD4608 OpenBabel08211705262D 37 40 0 0 1 0 0 0 0 0999 V2000 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 12.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9282 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 8 18 2 0 0 0 0 9 20 2 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 24 26 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 32 36 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 35 36 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	386.15
ALogP	-0.8788
MLogP	3.22
XLogP	3.6
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	68.06
RO5 Violation	0