ID: ALA5284131

Max Phase: Preclinical

Molecular Formula: C30H17ClO8

Molecular Weight: 540.91

Representations

Canonical SMILES:  O=c1c(-c2ccc(O)c(Oc3ccc(-c4coc5c(Cl)c(O)ccc5c4=O)cc3)c2)coc2cc(O)ccc12

Standard InChI:  InChI=1S/C30H17ClO8/c31-27-24(34)10-8-20-29(36)21(14-38-30(20)27)15-1-5-18(6-2-15)39-26-11-16(3-9-23(26)33)22-13-37-25-12-17(32)4-7-19(25)28(22)35/h1-14,32-34H

Standard InChI Key:  SHNUOEZKLYTPJU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 540.91

Molecular Weight (Monoisotopic): 540.0612

AlogP: 6.80

#Rotatable Bonds: 4

Polar Surface Area: 130.34

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.08

CX Basic pKa:

CX LogP: 5.90

CX LogD: 2.82

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: 0.59

References

1. Chang Y, Zhou L, Hou X, Zhu T, Pfeifer BA, Li D, He X, Zhang G, Che Q..  (2023)  Microbial Dimerization and Chlorination of Isoflavones by a Takla Makan Desert-Derived Streptomyces sp. HDN154127.,  86  (1.0): [PMID:36535025] [10.1021/acs.jnatprod.2c00669]

Source

Source(1):

• Scientific Literature