3-((2-(Pyridin-2-yl)-6-(4-(vinylsulfonyl)-1,4-diazepan-1-yl)pyrimidin-4-yl)amino)propanoic Acid

ID: ALA4294426

Chembl Id: CHEMBL4294426

PubChem CID: 137349487

Max Phase: Preclinical

Molecular Formula: C19H24N6O4S

Molecular Weight: 432.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CS(=O)(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1

Standard InChI:  InChI=1S/C19H24N6O4S/c1-2-30(28,29)25-11-5-10-24(12-13-25)17-14-16(21-9-7-18(26)27)22-19(23-17)15-6-3-4-8-20-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,26,27)(H,21,22,23)

Standard InChI Key:  CPNWZGJHUIZVEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4294426

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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: 432.51

Molecular Weight (Monoisotopic): 432.1580

AlogP: 1.41

#Rotatable Bonds: 8

Polar Surface Area: 128.62

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.80

CX Basic pKa: 6.91

CX LogP: -0.90

CX LogD: -1.36

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.88

References

1. Horton JR, Woodcock CB, Chen Q, Liu X, Zhang X, Shanks J, Rai G, Mott BT, Jansen DJ, Kales SC, Henderson MJ, Cyr M, Pohida K, Hu X, Shah P, Xu X, Jadhav A, Maloney DJ, Hall MD, Simeonov A, Fu H, Vertino PM, Cheng X..  (2018)  Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.,  61  (23): [PMID:30392349] [10.1021/acs.jmedchem.8b01219]

Source

Source(1):

• Scientific Literature