NPASS drugs

Drug Information

Drug ID:	NPD2636
Drug Name:
Molecular Formula:	C17H25N3O2
Canonical SMILES:	N#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@H](C1)CC(C2)(C3)O
Standard InCHI:	InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17?/m0/s1
Standard InCHIKey:	SYOKIDBDQMKNDQ-HHUWHTLVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2636

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	79
0.1-0.2	2956
0.2-0.3	18437
0.3-0.4	8404
0.4-0.5	896
0.5-0.6	117
0.6-0.7	1
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	0.602	NPC25110
Remote Similarity	0.5979	NPC327272
Remote Similarity	0.595	NPC271115
Remote Similarity	0.5946	NPC473537
Remote Similarity	0.5929	NPC475518
Remote Similarity	0.5893	NPC475249
Remote Similarity	0.5893	NPC252564
Remote Similarity	0.5877	NPC470592
Remote Similarity	0.5841	NPC201712
Remote Similarity	0.5804	NPC292819
Remote Similarity	0.5785	NPC309731
Remote Similarity	0.5714	NPC473994
Remote Similarity	0.5701	NPC21035
Remote Similarity	0.5648	NPC322966
Remote Similarity	0.5645	NPC28542
Remote Similarity	0.5625	NPC174117

Drug Structure

NPD2636 OpenBabel08211702172D 24 27 0 0 1 0 0 0 0 0999 V2000 -1.7950 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -1.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 3.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 2.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 2.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 -3.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 2.9016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8569 2.9119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2562 -2.8801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5528 -1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 1.2846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5579 1.5555 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3618 -4.0556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 0.2900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 -1.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 -1.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 18 3 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 4 1 1 0 0 0 13 4 1 6 0 0 0 14 9 1 6 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002933
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11077541
ChEBI
CAS Number

Drug Properties

Molecular Weight	303.19
ALogP	-3.2117
MLogP	2.78
XLogP	0.786
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	76.36
RO5 Violation	0