(S)-2,6-diaminohexanoic acid 5-(4-chlorophenylcarbamoyl)-2-(4-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)benzamido)benzoic acid

ID: ALA4574612

Chembl Id: CHEMBL4574612

PubChem CID: 155563774

Max Phase: Preclinical

Molecular Formula: C34H31Cl3N6O6

Molecular Weight: 579.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](N)C(=O)O.O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1

Standard InChI:  InChI=1S/C28H17Cl3N4O4.C6H14N2O2/c29-17-6-8-18(9-7-17)32-27(37)16-5-10-22(19(11-16)28(38)39)35-26(36)15-3-1-14(2-4-15)25-33-23-12-20(30)21(31)13-24(23)34-25;7-4-2-1-3-5(8)6(9)10/h1-13H,(H,32,37)(H,33,34)(H,35,36)(H,38,39);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1

Standard InChI Key:  OOCKZTOPBQREBQ-ZSCHJXSPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 579.83

Molecular Weight (Monoisotopic): 578.0315

AlogP: 7.39

#Rotatable Bonds: 6

Polar Surface Area: 124.18

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.34

CX Basic pKa: 4.96

CX LogP: 6.20

CX LogD: 4.25

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -1.23

References

1.  (2013)  Neurotrypsin inhibitors, 

Source

Source(1):

• Patent Bioactivity Data