(S)-(4-(2-(4-amino-3-(benzyloxy)benzamido)-3-phenylpropanamido)-2-isopropoxybenzoyl)glycine

ID: ALA5270818

Chembl Id: CHEMBL5270818

Max Phase: Preclinical

Molecular Formula: C35H36N4O7

Molecular Weight: 624.69

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N)c(OCc3ccccc3)c2)ccc1C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C35H36N4O7/c1-22(2)46-30-19-26(14-15-27(30)34(43)37-20-32(40)41)38-35(44)29(17-23-9-5-3-6-10-23)39-33(42)25-13-16-28(36)31(18-25)45-21-24-11-7-4-8-12-24/h3-16,18-19,22,29H,17,20-21,36H2,1-2H3,(H,37,43)(H,38,44)(H,39,42)(H,40,41)/t29-/m0/s1

Standard InChI Key:  GEPHVRXZTWBSEM-LJAQVGFWSA-N

Alternative Forms

1. Parent:

   

   ALA5270818

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 624.69

Molecular Weight (Monoisotopic): 624.2584

AlogP: 4.43

#Rotatable Bonds: 14

Polar Surface Area: 169.08

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.44

CX Basic pKa: 3.09

CX LogP: 3.47

CX LogD: 0.70

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: -0.88

References

1. Algar S, Martín-Martínez M, González-Muñiz R..  (2021)  Evolution in non-peptide α-helix mimetics on the road to effective protein-protein interaction modulators.,  211  [PMID:33423841] [10.1016/j.ejmech.2020.113015]

Source

Source(1):

• Scientific Literature