(S)-2-(((benzyloxy)carbonyl)amino)-5-(((S)-5-(((benzyloxy)carbonyl)amino)-6-oxo-6-(phenylamino)hexyl)amino)-5-oxopentanoic acid

ID: ALA5208157

Chembl Id: CHEMBL5208157

PubChem CID: 134694957

Max Phase: Preclinical

Molecular Formula: C33H38N4O8

Molecular Weight: 618.69

Names and Identifiers

Canonical SMILES:  O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C33H38N4O8/c38-29(20-19-28(31(40)41)37-33(43)45-23-25-14-6-2-7-15-25)34-21-11-10-18-27(30(39)35-26-16-8-3-9-17-26)36-32(42)44-22-24-12-4-1-5-13-24/h1-9,12-17,27-28H,10-11,18-23H2,(H,34,38)(H,35,39)(H,36,42)(H,37,43)(H,40,41)/t27-,28-/m0/s1

Standard InChI Key:  LDCYHYVNYRUUOL-NSOVKSMOSA-N

Alternative Forms

1. Parent:

   

   ALA5208157

   ---

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: 618.69

Molecular Weight (Monoisotopic): 618.2690

AlogP: 4.37

#Rotatable Bonds: 17

Polar Surface Area: 172.16

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.78

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 0.89

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: -0.40

References

1. Fiorentino F, Castiello C, Mai A, Rotili D..  (2022)  Therapeutic Potential and Activity Modulation of the Protein Lysine Deacylase Sirtuin 5.,  65  (14.0): [PMID:35802779] [10.1021/acs.jmedchem.2c00687]

Source

Source(1):

• Scientific Literature