ID: ALA5285575

Max Phase: Preclinical

Molecular Formula: C30H17ClO9

Molecular Weight: 556.91

Representations

Canonical SMILES:  O=c1c(-c2ccc(O)c(Oc3ccc(-c4coc5c(Cl)c(O)cc(O)c5c4=O)cc3)c2)coc2cc(O)ccc12

Standard InChI:  InChI=1S/C30H17ClO9/c31-27-23(35)11-22(34)26-29(37)19(13-39-30(26)27)14-1-5-17(6-2-14)40-25-9-15(3-8-21(25)33)20-12-38-24-10-16(32)4-7-18(24)28(20)36/h1-13,32-35H

Standard InChI Key:  IYIYHBOHUBOSBA-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: 556.91

Molecular Weight (Monoisotopic): 556.0561

AlogP: 6.50

#Rotatable Bonds: 4

Polar Surface Area: 150.57

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.17

CX Basic pKa:

CX LogP: 6.24

CX LogD: 3.05

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: 0.91

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