NPASS drugs

Drug Information

Drug ID:	NPD4499
Drug Name:
Molecular Formula:	C21H24N2O2
Canonical SMILES:	CCC1=C[C@@H]2CN3[C@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2
Standard InCHI:	InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
Standard InCHIKey:	CMKFQVZJOWHHDV-NQZBTDCJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4499

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	254
0.1-0.2	1258
0.2-0.3	7121
0.3-0.4	15789
0.4-0.5	3226
0.5-0.6	1414
0.6-0.7	1314
0.7-0.8	441
0.8-0.85	57
0.85-0.9	13
0.9-0.95	1
0.95-1	2

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	1.0	NPC314333
High Similarity	0.9765	NPC329858
High Similarity	0.9066	NPC162730
High Similarity	0.8989	NPC55493
High Similarity	0.8962	NPC474116
High Similarity	0.8696	NPC241024
High Similarity	0.8601	NPC330009
High Similarity	0.8601	NPC469928
High Similarity	0.8541	NPC52557
High Similarity	0.8525	NPC269886

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Drug Structure

NPD4499 OpenBabel08211705262D 26 30 0 0 1 0 0 0 0 0999 V2000 1.3658 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -6.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -1.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 -1.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -2.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 -1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 -1.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -0.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -1.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1784 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 -1.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -0.8871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2964 -4.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 -1.5661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8629 -2.2551 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 3.1979 -4.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 -5.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 -3.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 25 1 0 0 0 0 3 14 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 15 2 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 10 1 6 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 6 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 20 1 6 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000662
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24796742
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.18
ALogP	0.0568
MLogP	3.33
XLogP	3.136
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	45.33
RO5 Violation	0