2,4-dichloro-N-((1-(cyclopropylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide

ID: ALA463025

Chembl Id: CHEMBL463025

PubChem CID: 11583581

Max Phase: Preclinical

Molecular Formula: C21H23Cl2N3O3S

Molecular Weight: 468.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCC1(c2ccccn2)CCN(S(=O)(=O)C2CC2)CC1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C21H23Cl2N3O3S/c22-15-4-7-17(18(23)13-15)20(27)25-14-21(19-3-1-2-10-24-19)8-11-26(12-9-21)30(28,29)16-5-6-16/h1-4,7,10,13,16H,5-6,8-9,11-12,14H2,(H,25,27)

Standard InChI Key:  NTHIUNUSDAUDKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA463025

   2,4-dichloro-N-((1-(cyclopropylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide

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: 468.41

Molecular Weight (Monoisotopic): 467.0837

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.40

CX Basic pKa: 4.35

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -1.66

References

1. Wolkenberg SE, Zhao Z, Wisnoski DD, Leister WH, O'Brien J, Lemaire W, Williams DL, Jacobson MA, Sur C, Kinney GG, Pettibone DJ, Tiller PR, Smith S, Gibson C, Ma BK, Polsky-Fisher SL, Lindsley CW, Hartman GD..  (2009)  Discovery of GlyT1 inhibitors with improved pharmacokinetic properties.,  19  (5): [PMID:19181525] [10.1016/j.bmcl.2009.01.015]

Source

Source(1):

• Scientific Literature