ID: ALA2436167

Max Phase: Preclinical

Molecular Formula: C31H57N7O10S2

Molecular Weight: 751.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCCC[C@@H]1CCSS1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C31H57N7O10S2/c1-18(40)25(29(45)35-22(11-6-8-15-33)27(43)36-23(17-39)31(47)48)38-30(46)26(19(2)41)37-28(44)21(10-5-7-14-32)34-24(42)12-4-3-9-20-13-16-49-50-20/h18-23,25-26,39-41H,3-17,32-33H2,1-2H3,(H,34,42)(H,35,45)(H,36,43)(H,37,44)(H,38,46)(H,47,48)/t18-,19-,20-,21+,22+,23+,25+,26+/m1/s1

Standard InChI Key:  OGYPAZGFWBMFNJ-CGESMSGCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 751.97

Molecular Weight (Monoisotopic): 751.3608

AlogP: -1.78

#Rotatable Bonds: 26

Polar Surface Area: 295.53

Molecular Species: ZWITTERION

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.29

CX Basic pKa: 10.50

CX LogP: -5.74

CX LogD: -7.80

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.03

Np Likeness Score: 0.48

References

1. Lu C, Kim BM, Lee D, Lee MH, Kim JH, Pyo HB, Chai KY..  (2013)  Synthesis of lipoic acid-peptide conjugates and their effect on collagen and melanogenesis.,  69  [PMID:24090916] [10.1016/j.ejmech.2013.09.011]

Source

Source(1):

• Scientific Literature