NPASS drugs

Drug Information

Drug ID:	NPD5073
Drug Name:	Moricizine Hydrochloride
Molecular Formula:	C22H25N3O4S.ClH
Canonical SMILES:	CCOC(=Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1c(S2)cccc1)O.Cl
Standard InCHI:	InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H
Standard InCHIKey:	GAQAKFHSULJNAK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5073

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	115
0.1-0.2	2825
0.2-0.3	13358
0.3-0.4	10840
0.4-0.5	3262
0.5-0.6	479
0.6-0.7	11
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	0.6842	NPC473417
Remote Similarity	0.6748	NPC321617
Remote Similarity	0.6619	NPC328877
Remote Similarity	0.6133	NPC218710
Remote Similarity	0.6121	NPC470301
Remote Similarity	0.6045	NPC328270
Remote Similarity	0.6041	NPC214827
Remote Similarity	0.6041	NPC314930
Remote Similarity	0.6024	NPC186284
Remote Similarity	0.6024	NPC22082
Remote Similarity	0.6014	NPC291610
Remote Similarity	0.5951	NPC313352
Remote Similarity	0.595	NPC475024
Remote Similarity	0.5917	NPC320863
Remote Similarity	0.5867	NPC313421
Remote Similarity	0.5859	NPC182507
Remote Similarity	0.5789	NPC477556
Remote Similarity	0.5774	NPC130251
Remote Similarity	0.5764	NPC75496
Remote Similarity	0.5746	NPC472106
Remote Similarity	0.5742	NPC31651
Remote Similarity	0.5732	NPC316582
Remote Similarity	0.5724	NPC326792
Remote Similarity	0.5714	NPC154602
Remote Similarity	0.5714	NPC243756
Remote Similarity	0.5705	NPC20322
Remote Similarity	0.5642	NPC113946
Remote Similarity	0.5635	NPC472120
Remote Similarity	0.5635	NPC472101
Remote Similarity	0.5621	NPC469560

Drug Structure

NPD5073 OpenBabel08211706322D 32 34 0 0 0 0 0 0 0 0999 V2000 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 -2.6509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 29 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 17 2 0 0 0 0 6 19 2 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 30 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 3 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 27 32 1 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	427.16
ALogP	0.7296
MLogP	3
XLogP	3.649
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	99.9
RO5 Violation	0