N-(5-Chloro-pyridin-2-yl)-2-(4-{N-[2-((R)-4-cyano-thiazolidin-3-yl)-2-oxo-ethyl]-hydrazino}-piperidin-1-yl)-acetamide, dihydrochloride

ID: ALA3216684

Chembl Id: CHEMBL3216684

PubChem CID: 90664925

Max Phase: Preclinical

Molecular Formula: C18H27Cl4N7O2S

Molecular Weight: 437.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cl.N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1

Standard InChI:  InChI=1S/C18H24ClN7O2S.3ClH/c19-13-1-2-16(22-8-13)23-17(27)9-24-5-3-14(4-6-24)26(21)10-18(28)25-12-29-11-15(25)7-20;;;/h1-2,8,14-15H,3-6,9-12,21H2,(H,22,23,27);3*1H/t15-;;;/m1.../s1

Standard InChI Key:  FXRGDDWODUOLPQ-HKPSJHCMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 437.96

Molecular Weight (Monoisotopic): 437.1401

AlogP: 0.74

#Rotatable Bonds: 6

Polar Surface Area: 118.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.85

CX Basic pKa: 6.70

CX LogP: -0.82

CX LogD: -0.89

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -2.12

References

1. Gupta RC, Chhipa L, Mandhare AB, Zambad SP, Chauthaiwale V, Nadkarni SS, Dutt C..  (2009)  Novel N-substituted 4-hydrazino piperidine derivative as a dipeptidyl peptidase IV inhibitor.,  19  (17): [PMID:19643608] [10.1016/j.bmcl.2009.07.058]

Source

Source(1):

• Scientific Literature