(R)-2-((S)-2-acetamido-3-(benzyloxy)propanamido)-N-((R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl)-4-(4-methoxyphenyl)butanamide

ID: ALA4741966

PubChem CID: 162647415

Max Phase: Preclinical

Molecular Formula: C32H38N4O7

Molecular Weight: 590.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC[C@@H](NC(=O)[C@H](COCc2ccccc2)NC(C)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)NO)cc1

Standard InChI:  InChI=1S/C32H38N4O7/c1-22(37)33-29(21-43-20-25-11-7-4-8-12-25)31(39)34-27(18-15-23-13-16-26(42-2)17-14-23)30(38)35-28(32(40)36-41)19-24-9-5-3-6-10-24/h3-14,16-17,27-29,41H,15,18-21H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)/t27-,28-,29+/m1/s1

Standard InChI Key:  LIWJGPAGHBDEIK-NLDZOOGBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741966

   ---

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: 590.68

Molecular Weight (Monoisotopic): 590.2740

AlogP: 2.07

#Rotatable Bonds: 16

Polar Surface Area: 155.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: -0.06

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