ID: ALA2048075

Max Phase: Preclinical

Molecular Formula: C27H50N2O7S

Molecular Weight: 546.77

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H50N2O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(32)36-18-19-37-21-24(28-22(2)31)26(33)29-23(20-30)27(34)35-3/h23-24,30H,4-21H2,1-3H3,(H,28,31)(H,29,33)/t23-,24-/m0/s1

Standard InChI Key:  SYGMCNJPAMYJBB-ZEQRLZLVSA-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: 546.77

Molecular Weight (Monoisotopic): 546.3339

AlogP: 3.90

#Rotatable Bonds: 24

Polar Surface Area: 131.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.57

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.12

Np Likeness Score: 0.12

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