(R)-2-((S)-2-acetamido-3-(benzyloxy)propanamido)-N-((R)-1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-4-phenylbutanamide

ID: ALA4784390

PubChem CID: 162666123

Max Phase: Preclinical

Molecular Formula: C31H36N4O7

Molecular Weight: 576.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NO

Standard InChI:  InChI=1S/C31H36N4O7/c1-21(36)32-28(20-42-19-24-10-6-3-7-11-24)30(39)33-26(17-14-22-8-4-2-5-9-22)29(38)34-27(31(40)35-41)18-23-12-15-25(37)16-13-23/h2-13,15-16,26-28,37,41H,14,17-20H2,1H3,(H,32,36)(H,33,39)(H,34,38)(H,35,40)/t26-,27-,28+/m1/s1

Standard InChI Key:  MESRLOCFVUHCCL-FCEKVYKBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4784390

   ---

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: 576.65

Molecular Weight (Monoisotopic): 576.2584

AlogP: 1.76

#Rotatable Bonds: 15

Polar Surface Area: 166.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.65

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: 0.07

References

1. Baggio C,Velazquez JV,Fragai M,Nordgren TM,Pellecchia M.  (2020)  Therapeutic Targeting of MMP-12 for the Treatment of Chronic Obstructive Pulmonary Disease.,  63  (21): [PMID:33107733] [10.1021/acs.jmedchem.0c01285]

Source

Source(1):

• Scientific Literature