NPASS drugs

Drug Information

Drug ID:	NPD4121
Drug Name:	Ajmaline
Molecular Formula:	C20H26N2O2
Canonical SMILES:	CCC1C2CC3N(C1O)C1C2[C@@H](O)C2(C3N(C)c3c2cccc3)C1
Standard InCHI:	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10?,11?,14?,15?,16?,17?,18-,19?,20?/m1/s1
Standard InCHIKey:	CJDRUOGAGYHKKD-FUIWMBJSSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4121

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	169
0.1-0.2	991
0.2-0.3	3255
0.3-0.4	15756
0.4-0.5	7496
0.5-0.6	2710
0.6-0.7	439
0.7-0.8	66
0.8-0.85	7
0.85-0.9	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8805	NPC476441
Intermediate Similarity	0.8447	NPC476425
Intermediate Similarity	0.8411	NPC472100
Intermediate Similarity	0.8375	NPC469462
Intermediate Similarity	0.8364	NPC476428
Intermediate Similarity	0.8205	NPC478076
Intermediate Similarity	0.8072	NPC476326
Intermediate Similarity	0.8039	NPC472103
Intermediate Similarity	0.7914	NPC472106
Intermediate Similarity	0.7901	NPC472120

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Drug Structure

NPD4121 OpenBabel08211704332D 26 31 0 0 1 0 0 0 0 0999 V2000 -1.7448 -1.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -0.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 2.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 2.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 2.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 1.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 0.0151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8569 0.5149 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3732 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 1.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 0.1267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5344 0.4669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8390 1.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0346 0.7517 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0417 1.9835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4372 -0.2424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7557 1.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0191 0.7074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0417 2.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -1.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 1 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013381
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	326.20
ALogP	-2.0681
MLogP	3.22
XLogP	2.61
HDA	4
HBD	2
Rotatable Bonds	5
TPSA	46.94
RO5 Violation	0