ID: ALA3706464

Max Phase: Preclinical

Molecular Formula: C21H20N2O5

Molecular Weight: 380.40

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1cc(CO)nc(O[C@H](C(=O)O)C(O)(c2ccccc2)c2ccccc2)n1

Standard InChI:  InChI=1S/C21H20N2O5/c1-14-12-17(13-24)23-20(22-14)28-18(19(25)26)21(27,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,18,24,27H,13H2,1H3,(H,25,26)/t18-/m1/s1

Standard InChI Key:  YBIPKWXGCZRQDQ-GOSISDBHSA-N

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 380.40Molecular Weight (Monoisotopic): 380.1372AlogP: 2.05#Rotatable Bonds: 7
Polar Surface Area: 112.77Molecular Species: ACIDHBA: 6HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.42CX Basic pKa: 2.30CX LogP: 2.03CX LogD: -1.11
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.57Np Likeness Score: -0.11

References

1. FDA drug approval package for Ambrisentan, 

Source