(S)-3-(1-(2-tert-butyl-2H-tetrazol-5-yl)-4-(2-chloroacetimidamido)butylcarbamoyl)benzoic acid

ID: ALA4289034

Chembl Id: CHEMBL4289034

PubChem CID: 145986323

Max Phase: Preclinical

Molecular Formula: C19H26ClN7O3

Molecular Weight: 435.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)n1nnc([C@H](CCCNC(=N)CCl)NC(=O)c2cccc(C(=O)O)c2)n1

Standard InChI:  InChI=1S/C19H26ClN7O3/c1-19(2,3)27-25-16(24-26-27)14(8-5-9-22-15(21)11-20)23-17(28)12-6-4-7-13(10-12)18(29)30/h4,6-7,10,14H,5,8-9,11H2,1-3H3,(H2,21,22)(H,23,28)(H,29,30)/t14-/m0/s1

Standard InChI Key:  AEOCKFNIZDNNJH-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA4289034

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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: 435.92

Molecular Weight (Monoisotopic): 435.1786

AlogP: 2.18

#Rotatable Bonds: 9

Polar Surface Area: 145.88

Molecular Species: ZWITTERION

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.88

CX Basic pKa: 9.96

CX LogP: 0.47

CX LogD: 0.47

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.20

Np Likeness Score: -0.73

References

1. Tjin CC, Wissner RF, Jamali H, Schepartz A, Ellman JA..  (2018)  Synthesis and Biological Evaluation of an Indazole-Based Selective Protein Arginine Deiminase 4 (PAD4) Inhibitor.,  9  (10): [PMID:30344909] [10.1021/acsmedchemlett.8b00283]

Source

Source(1):

• Scientific Literature