NPASS drugs

Drug Information

Drug ID:	NPD5232
Drug Name:	Thiethylperazine Malate
Molecular Formula:	C22H29N3S2.C4H6O5
Canonical SMILES:	OC(=O)CC(C(=O)O)O.CCSc1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1
Standard InCHI:	InChI=1S/C22H29N3S2.C4H6O5/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;5-2(4(8)9)1-3(6)7/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
Standard InCHIKey:	TZWRZMNGFHAGHZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5232

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	874
0.1-0.2	11138
0.2-0.3	12974
0.3-0.4	4078
0.4-0.5	1589
0.5-0.6	224
0.6-0.7	10
0.7-0.8	2
0.8-0.85	1
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	0.8217	NPC473417
Intermediate Similarity	0.7797	NPC328877
Intermediate Similarity	0.7049	NPC291610
Remote Similarity	0.6871	NPC320863
Remote Similarity	0.6493	NPC218710
Remote Similarity	0.6449	NPC475915
Remote Similarity	0.6356	NPC229477
Remote Similarity	0.6258	NPC321617
Remote Similarity	0.6111	NPC252794
Remote Similarity	0.6103	NPC296163
Remote Similarity	0.605	NPC134825
Remote Similarity	0.6043	NPC192209
Remote Similarity	0.6043	NPC313449
Remote Similarity	0.5896	NPC20322
Remote Similarity	0.589	NPC273714
Remote Similarity	0.587	NPC187036
Remote Similarity	0.5865	NPC313362
Remote Similarity	0.5852	NPC302790
Remote Similarity	0.585	NPC469949
Remote Similarity	0.5816	NPC31651
Remote Similarity	0.5806	NPC297532
Remote Similarity	0.5786	NPC143156
Remote Similarity	0.5786	NPC288232
Remote Similarity	0.5767	NPC66699
Remote Similarity	0.5743	NPC476140
Remote Similarity	0.5714	NPC474430
Remote Similarity	0.5714	NPC175916
Remote Similarity	0.5696	NPC20144
Remote Similarity	0.5682	NPC326792
Remote Similarity	0.5677	NPC124636
Remote Similarity	0.5669	NPC470926
Remote Similarity	0.5667	NPC9856
Remote Similarity	0.5667	NPC287895
Remote Similarity	0.5662	NPC434
Remote Similarity	0.5662	NPC79618
Remote Similarity	0.5648	NPC193370
Remote Similarity	0.5638	NPC135488
Remote Similarity	0.5638	NPC476950
Remote Similarity	0.5605	NPC470301
Remote Similarity	0.5603	NPC473901
Remote Similarity	0.56	NPC328590

Drug Structure

NPD5232 OpenBabel08211706322D 39 41 0 0 1 0 0 0 0 0999 V2000 3.0981 -2.0000 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 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 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 4.8301 -4.0000 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 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 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 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 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 5.6962 -2.5000 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 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 23 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 19 2 0 0 0 0 8 21 2 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 36 39 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	399.18
ALogP	1.4574
MLogP	3.33
XLogP	4.729
HDA	3
HBD	0
Rotatable Bonds	8
TPSA	60.32
RO5 Violation	0