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

ID: ALA3409969

Chembl Id: CHEMBL3409969

PubChem CID: 118732048

Max Phase: Preclinical

Molecular Formula: C15H18ClN7O3

Molecular Weight: 379.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)c1nn[nH]n1

Standard InChI:  InChI=1S/C15H18ClN7O3/c16-8-12(17)18-7-3-6-11(13-20-22-23-21-13)19-14(24)9-4-1-2-5-10(9)15(25)26/h1-2,4-5,11H,3,6-8H2,(H2,17,18)(H,19,24)(H,25,26)(H,20,21,22,23)/t11-/m0/s1

Standard InChI Key:  OJUWAVKHBGGZPU-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA3409969

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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: 379.81

Molecular Weight (Monoisotopic): 379.1160

AlogP: 0.95

#Rotatable Bonds: 9

Polar Surface Area: 156.74

Molecular Species: ZWITTERION

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.66

CX Basic pKa: 9.96

CX LogP: -0.69

CX LogD: -2.18

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.19

Np Likeness Score: -0.86

References

1. Subramanian V, Knight JS, Parelkar S, Anguish L, Coonrod SA, Kaplan MJ, Thompson PR..  (2015)  Design, synthesis, and biological evaluation of tetrazole analogs of Cl-amidine as protein arginine deiminase inhibitors.,  58  (3): [PMID:25559347] [10.1021/jm501636x]

Source

Source(1):

• Scientific Literature