NPASS drugs

Drug Information

Drug ID:	NPD7646
Drug Name:
Molecular Formula:	C31H53N2O4
Canonical SMILES:	CC(=O)O[C@H]1[C@H](CC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1)[N+]1(C)CCCCC1
Standard InCHI:	InChI=1S/C31H53N2O4/c1-21(34)37-29-27(33(4)14-6-5-7-15-33)19-25-23-9-8-22-18-28(35)26(32-12-16-36-17-13-32)20-31(22,3)24(23)10-11-30(25,29)2/h22-29,35H,5-20H2,1-4H3/q+1/t22-,23?,24?,25?,26-,27-,28-,29-,30-,31-/m0/s1
Standard InCHIKey:	DHYOZTTVCWLBTR-JHKQNVCFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7646

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	94
0.1-0.2	1228
0.2-0.3	12584
0.3-0.4	8911
0.4-0.5	5920
0.5-0.6	2034
0.6-0.7	97
0.7-0.8	22
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7623	NPC476497
Intermediate Similarity	0.7541	NPC476501
Intermediate Similarity	0.75	NPC220111
Intermediate Similarity	0.7479	NPC470594
Intermediate Similarity	0.7479	NPC470593
Intermediate Similarity	0.7345	NPC48127
Intermediate Similarity	0.7345	NPC83047
Intermediate Similarity	0.7345	NPC267217
Intermediate Similarity	0.7345	NPC8009
Intermediate Similarity	0.728	NPC309249

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Drug Structure

NPD7646 OpenBabel08211712022D 38 43 0 0 1 0 0 0 0 0999 V2000 0.1487 2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -2.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8960 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1015 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -2.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -2.4548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8506 -1.4726 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7012 -0.9816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.9815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2517 -1.4727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2517 -2.4548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8506 0.4911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5517 -1.4726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1019 -0.9820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 0.4907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8396 1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 -2.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8956 -0.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6789 -2.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 33 1 0 0 0 0 16 36 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 25 1 0 0 0 0 20 31 1 0 0 0 0 21 34 2 0 0 0 0 21 37 1 0 0 0 0 22 31 1 6 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 26 20 1 6 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 27 19 1 6 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 28 35 1 1 0 0 0 29 30 1 6 0 0 0 29 37 1 0 0 0 0 30 2 1 6 0 0 0 31 3 1 6 0 0 0 35 38 1 0 0 0 0 M CHG 1 33 1 M END $$$$

External Identifiers

TTD	DIB014459
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	131901
ChEBI
CAS Number

Drug Properties

Molecular Weight	517.40
ALogP	-1.7536
MLogP	4.21
XLogP	4.773
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	59
RO5 Violation	0