US8691753, 11

ID: ALA3670697

Chembl Id: CHEMBL3670697

PubChem CID: 84973125

Max Phase: Preclinical

Molecular Formula: C28H31ClN4O6

Molecular Weight: 555.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](NC(=O)[C@H](CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C(N)=O

Standard InChI:  InChI=1S/C28H31ClN4O6/c1-2-23(27(30)36)32-28(37)24(7-4-14-38-17-34)31-26(35)13-12-22-16-25(33-39-22)19-10-8-18(9-11-19)20-5-3-6-21(29)15-20/h3,5-6,8-11,15-17,23-24H,2,4,7,12-14H2,1H3,(H2,30,36)(H,31,35)(H,32,37)/t23-,24-/m0/s1

Standard InChI Key:  CNPRJTXDIHRZPF-ZEQRLZLVSA-N

Alternative Forms

1. Parent:

   

   ALA3670697

   [(4S)-5-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxopentyl] formate

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: 555.03

Molecular Weight (Monoisotopic): 554.1932

AlogP: 3.41

#Rotatable Bonds: 15

Polar Surface Area: 153.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.93

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -0.68

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database