ID: ALA4466456

Max Phase: Preclinical

Molecular Formula: C27H29ClO8

Molecular Weight: 516.97

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@]1(C)C(=O)C2=COC(C3=C(C)CCCC3=O)=CC2=C(Cl)C1=O

Standard InChI:  InChI=1S/C27H29ClO8/c1-7-13(2)23(35-16(5)29)15(4)26(33)36-27(6)24(31)18-12-34-20(11-17(18)22(28)25(27)32)21-14(3)9-8-10-19(21)30/h7,11-12,15,23H,8-10H2,1-6H3/b13-7+/t15-,23-,27-/m0/s1

Standard InChI Key:  HASSXTLCIPVJFU-AYSLCWCTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 516.97

Molecular Weight (Monoisotopic): 516.1551

AlogP: 4.33

#Rotatable Bonds: 6

Polar Surface Area: 113.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: 1.63

References

1. Cao F, Meng ZH, Mu X, Yue YF, Zhu HJ..  (2019)  Absolute Configuration of Bioactive Azaphilones from the Marine-Derived Fungus Pleosporales sp. CF09-1.,  82  (2): [PMID:30724084] [10.1021/acs.jnatprod.8b01030]

Source

Source(1):

• Scientific Literature