ID: ALA5183617

Max Phase: Preclinical

Molecular Formula: C41H57FN10O6S2

Molecular Weight: 869.10

Representations

Canonical SMILES:  CC(C)C(OC(=O)C(C)(C)C)n1nnnc1CCCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1

Standard InChI:  InChI=1S/C41H57FN10O6S2/c1-26(2)38(58-39(55)41(3,4)5)52-35(48-50-51-52)20-12-22-44-40(59)43-21-9-8-19-33(49-60(56,57)30-16-10-13-28(42)24-30)36(53)47-34(37(54)46-29-14-11-15-29)23-27-25-45-32-18-7-6-17-31(27)32/h6-7,10,13,16-18,24-26,29,33-34,38,45,49H,8-9,11-12,14-15,19-23H2,1-5H3,(H,46,54)(H,47,53)(H2,43,44,59)/t33-,34-,38?/m0/s1

Standard InChI Key:  LXEYBSPTUFFVNQ-LHWGYSBPSA-N

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

Properties

Molecular Weight: 869.10

Molecular Weight (Monoisotopic): 868.3888

AlogP: 4.35

#Rotatable Bonds: 21

Polar Surface Area: 214.12

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.32

CX Basic pKa:

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: -1.19

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