ID: ALA3973505

Max Phase: Preclinical

Molecular Formula: C16H13ClO7

Molecular Weight: 352.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O

Standard InChI:  InChI=1S/C16H13ClO7/c1-16(21)10-7-4-6(22-2)5-8(18)9(7)15(20)24-12(10)11(19)13(23-3)14(16)17/h4-5,18,21H,1-3H3/t16-/m1/s1

Standard InChI Key:  UMKWAHOXPWRVRW-MRXNPFEDSA-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: 352.73

Molecular Weight (Monoisotopic): 352.0350

AlogP: 2.01

#Rotatable Bonds: 2

Polar Surface Area: 106.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.36

CX Basic pKa:

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: 1.20

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