ID: ALA2287549

Max Phase: Preclinical

Molecular Formula: C14H15ClO4

Molecular Weight: 282.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\Cl)C1=CC(=O)[C@@]23C[C@@H]2C(C)(C)O[C@@]3(O)C1=O

Standard InChI:  InChI=1S/C14H15ClO4/c1-4-8(15)7-5-10(16)13-6-9(13)12(2,3)19-14(13,18)11(7)17/h4-5,9,18H,6H2,1-3H3/b8-4-/t9-,13-,14+/m1/s1

Standard InChI Key:  CQHWXFJMBUFHLX-CUKLMZDVSA-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: 282.72

Molecular Weight (Monoisotopic): 282.0659

AlogP: 1.71

#Rotatable Bonds: 1

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.76

CX Basic pKa:

CX LogP: 2.50

CX LogD: 2.49

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: 2.10

References

1. Schulz B, Sucker J, Aust H, Krohn K, Ludewig K, Jones P, Doring D.  (1995)  Biologically active secondary metabolites of endophytic Pezicula species,  99  (8): [10.1016/S0953-7562(09)80766-1]

Source

Source(1):

• Scientific Literature