ID: ALA3945054

Max Phase: Preclinical

Molecular Formula: C14H9ClO5

Molecular Weight: 292.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Cl)c(O)cc2oc(=O)c3c(O)cc(O)cc3c12

Standard InChI:  InChI=1S/C14H9ClO5/c1-5-11-7-2-6(16)3-8(17)12(7)14(19)20-10(11)4-9(18)13(5)15/h2-4,16-18H,1H3

Standard InChI Key:  LUIKJXILKRWSLT-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 292.67

Molecular Weight (Monoisotopic): 292.0139

AlogP: 3.02

#Rotatable Bonds: 0

Polar Surface Area: 90.90

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.18

CX Basic pKa:

CX LogP: 3.78

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.44

Np Likeness Score: 1.24

References

1. Lai D, Wang A, Cao Y, Zhou K, Mao Z, Dong X, Tian J, Xu D, Dai J, Peng Y, Zhou L, Liu Y..  (2016)  Bioactive Dibenzo-α-pyrone Derivatives from the Endophytic Fungus Rhizopycnis vagum Nitaf22.,  79  (8): [PMID:27441892] [10.1021/acs.jnatprod.6b00327]

Source

Source(1):

• Scientific Literature