NPASS drugs

Drug Information

Drug ID:	NPD6021
Drug Name:
Molecular Formula:	C24H31N3O3
Canonical SMILES:	CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(CC1)c1ccc(cc1)OC
Standard InCHI:	InChI=1S/C24H31N3O3/c1-25-24(28)19-3-8-22-18(17-19)10-16-30-23(22)9-11-26-12-14-27(15-13-26)20-4-6-21(29-2)7-5-20/h3-8,17,23H,9-16H2,1-2H3,(H,25,28)/t23-/m0/s1
Standard InCHIKey:	UDLSEQDYARNKTL-QHCPKHFHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6021

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	246
0.1-0.2	1126
0.2-0.3	4203
0.3-0.4	8199
0.4-0.5	4984
0.5-0.6	10760
0.6-0.7	1314
0.7-0.8	58
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	0.7771	NPC93653
Intermediate Similarity	0.7668	NPC138830
Intermediate Similarity	0.7614	NPC478075
Intermediate Similarity	0.7553	NPC21425
Intermediate Similarity	0.7513	NPC268077
Intermediate Similarity	0.75	NPC230313
Intermediate Similarity	0.7474	NPC71124
Intermediate Similarity	0.7473	NPC471648
Intermediate Similarity	0.7462	NPC207971
Intermediate Similarity	0.7447	NPC473007

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Drug Structure

NPD6021 OpenBabel08211708292D 31 34 0 0 1 0 0 0 0 0999 V2000 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 8 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 20 2 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 27 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 9 1 1 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004282
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9909448
ChEBI
CAS Number

Drug Properties

Molecular Weight	409.24
ALogP	-0.7252
MLogP	3.44
XLogP	2.938
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	54.04
RO5 Violation	0