ID: ALA5270371

Max Phase: Preclinical

Molecular Formula: C41H77N7O7S

Molecular Weight: 812.18

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C41H77N7O7S/c1-5-6-7-8-9-10-11-12-13-14-15-24-35(56)44-26-19-17-22-33(38(51)47-36(30(4)49)41(54)55)45-37(50)32(21-16-18-25-42)46-39(52)34-23-20-27-48(34)40(53)31(43)28-29(2)3/h29-34,36,49H,5-28,42-43H2,1-4H3,(H,44,56)(H,45,50)(H,46,52)(H,47,51)(H,54,55)/t30-,31+,32+,33+,34+,36+/m1/s1

Standard InChI Key:  VKZVLYJRBPURRQ-GBWMPDFWSA-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: 812.18

Molecular Weight (Monoisotopic): 811.5605

AlogP: 4.19

#Rotatable Bonds: 32

Polar Surface Area: 229.21

Molecular Species: ZWITTERION

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.76

CX Basic pKa: 13.43

CX LogP: 1.87

CX LogD: 1.15

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.04

Np Likeness Score: 0.08

References

1. Fiorentino F, Mai A, Rotili D..  (2021)  Emerging Therapeutic Potential of SIRT6 Modulators.,  64  (14.0): [PMID:34213345] [10.1021/acs.jmedchem.1c00601]

Source

Source(1):

• Scientific Literature