NPASS drugs

Drug Information

Drug ID:	NPD1402
Drug Name:
Molecular Formula:	C14H21N3O
Canonical SMILES:	C[C@H](C1CCC(CC1)C(=O)N=c1cc[nH]cc1)N
Standard InCHI:	InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1
Standard InCHIKey:	IYOZTVGMEWJPKR-VOMCLLRMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1402

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	48
0.1-0.2	2143
0.2-0.3	18233
0.3-0.4	9315
0.4-0.5	1050
0.5-0.6	97
0.6-0.7	4
0.7-0.8	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6145	NPC76869
Remote Similarity	0.6145	NPC477460
Remote Similarity	0.6087	NPC255430
Remote Similarity	0.6	NPC275467
Remote Similarity	0.5943	NPC230677
Remote Similarity	0.593	NPC328895
Remote Similarity	0.5926	NPC175585
Remote Similarity	0.5918	NPC473056
Remote Similarity	0.5851	NPC477584
Remote Similarity	0.5833	NPC476141
Remote Similarity	0.5816	NPC249312
Remote Similarity	0.581	NPC58200
Remote Similarity	0.58	NPC247316
Remote Similarity	0.5784	NPC476449
Remote Similarity	0.5684	NPC21667
Remote Similarity	0.5673	NPC140685
Remote Similarity	0.5644	NPC476753
Remote Similarity	0.5644	NPC476752
Remote Similarity	0.5638	NPC477582

Drug Structure

NPD1402 OpenBabel08211700192D 21 22 0 0 1 0 0 0 0 0999 V2000 -6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -1.5000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 3 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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 10 1 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001520; DAP001537
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	448042
ChEBI
CAS Number

Drug Properties

Molecular Weight	247.17
ALogP	-1.7929
MLogP	2.56
XLogP	1.589
HDA	4
HBD	2
Rotatable Bonds	5
TPSA	67.48
RO5 Violation	0