(S)-2-acetamido-3-(benzyloxy)-N-((R)-1-(2,3-dihydro-1H-inden-2-yl)-2-((R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-ylamino)-2-oxoethyl)propanamide

ID: ALA4761691

PubChem CID: 162660753

Max Phase: Preclinical

Molecular Formula: C32H36N4O6

Molecular Weight: 572.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)NO)C1Cc2ccccc2C1

Standard InChI:  InChI=1S/C32H36N4O6/c1-21(37)33-28(20-42-19-23-12-6-3-7-13-23)30(38)35-29(26-17-24-14-8-9-15-25(24)18-26)32(40)34-27(31(39)36-41)16-22-10-4-2-5-11-22/h2-15,26-29,41H,16-20H2,1H3,(H,33,37)(H,34,40)(H,35,38)(H,36,39)/t27-,28+,29-/m1/s1

Standard InChI Key:  ADWZZUNGQOPZSQ-SSBOKUKZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4761691

   ---

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: 572.66

Molecular Weight (Monoisotopic): 572.2635

AlogP: 1.84

#Rotatable Bonds: 13

Polar Surface Area: 145.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 2.40

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: 0.01

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