(S)-6-(3-((1H-tetrazol-5-yl)methyl)thioureido)-N-((S)-1-(cyclobutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-2-(3-fluorophenylsulfonamido)hexanamide

ID: ALA5201503

Chembl Id: CHEMBL5201503

PubChem CID: 168290473

Max Phase: Preclinical

Molecular Formula: C30H37FN10O4S2

Molecular Weight: 684.82

Names and Identifiers

Canonical SMILES:  O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCc1nnn[nH]1)NS(=O)(=O)c1cccc(F)c1

Standard InChI:  InChI=1S/C30H37FN10O4S2/c31-20-7-5-10-22(16-20)47(44,45)39-25(13-3-4-14-32-30(46)34-18-27-37-40-41-38-27)28(42)36-26(29(43)35-21-8-6-9-21)15-19-17-33-24-12-2-1-11-23(19)24/h1-2,5,7,10-12,16-17,21,25-26,33,39H,3-4,6,8-9,13-15,18H2,(H,35,43)(H,36,42)(H2,32,34,46)(H,37,38,40,41)/t25-,26-/m0/s1

Standard InChI Key:  KVGLQCBTBVACQT-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA5201503

   ---

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: 684.82

Molecular Weight (Monoisotopic): 684.2425

AlogP: 1.70

#Rotatable Bonds: 16

Polar Surface Area: 198.68

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.11

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: 0.45

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -1.51

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