ID: ALA4292932

Max Phase: Preclinical

Molecular Formula: C25H31ClO5

Molecular Weight: 446.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC/C(C)=C/C[C@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@@]1(Cl)CC=C(C)C

Standard InChI:  InChI=1S/C25H31ClO5/c1-15(2)7-6-8-17(5)10-12-25(31)22(29)19-13-18(27)14-20(28)21(19)23(30)24(25,26)11-9-16(3)4/h7,9-10,13-14,27-28,31H,6,8,11-12H2,1-5H3/b17-10+/t24-,25-/m0/s1

Standard InChI Key:  DRVVWOVFACYRGZ-GFNWSNCPSA-N

Molecule Features

Natural Product: No

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: 446.97

Molecular Weight (Monoisotopic): 446.1860

AlogP: 5.62

#Rotatable Bonds: 7

Polar Surface Area: 94.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.20

CX Basic pKa:

CX LogP: 6.22

CX LogD: 5.80

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: 2.02

References

1. Schinke C, Martins T, Queiroz SCN, Melo IS, Reyes FGR..  (2017)  Antibacterial Compounds from Marine Bacteria, 2010-2015.,  80  (4): [PMID:28362500] [10.1021/acs.jnatprod.6b00235]

Source

Source(1):

• Scientific Literature