ID: ALA4280710

Max Phase: Preclinical

Molecular Formula: C25H28Cl2O6

Molecular Weight: 495.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(C=O)=C/CC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O

Standard InChI:  InChI=1S/C25H28Cl2O6/c1-14(6-5-7-15(2)13-28)8-9-25-21(31)17-10-16(29)11-18(30)20(17)22(32)24(25,27)12-19(26)23(3,4)33-25/h7-8,10-11,13,19,29-30H,5-6,9,12H2,1-4H3/b14-8+,15-7-/t19-,24+,25+/m1/s1

Standard InChI Key:  FPOOHFGLFKYUON-OBQYAXQJSA-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: 495.40

Molecular Weight (Monoisotopic): 494.1263

AlogP: 5.26

#Rotatable Bonds: 6

Polar Surface Area: 100.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.20

CX Basic pKa:

CX LogP: 5.55

CX LogD: 5.13

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: 3.15

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