ID: ALA2048077

Max Phase: Preclinical

Molecular Formula: C33H62N2O7S

Molecular Weight: 630.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)CCCCCCC)C(=O)N[C@@H](CO)C(=O)OC

Standard InChI:  InChI=1S/C33H62N2O7S/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-23-31(38)42-24-25-43-27-29(32(39)35-28(26-36)33(40)41-3)34-30(37)22-20-18-9-7-5-2/h28-29,36H,4-27H2,1-3H3,(H,34,37)(H,35,39)/t28-,29-/m0/s1

Standard InChI Key:  OCSAMTRBFHLEMP-VMPREFPWSA-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: 630.93

Molecular Weight (Monoisotopic): 630.4278

AlogP: 6.24

#Rotatable Bonds: 30

Polar Surface Area: 131.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.72

CX Basic pKa:

CX LogP: 7.13

CX LogD: 7.13

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.06

Np Likeness Score: 0.06

References

1. Salunke DB, Shukla NM, Yoo E, Crall BM, Balakrishna R, Malladi SS, David SA..  (2012)  Structure-activity relationships in human Toll-like receptor 2-specific monoacyl lipopeptides.,  55  (7): [PMID:22385476] [10.1021/jm3000533]

Source

Source(1):

• Scientific Literature