ID: ALA1095458

Max Phase: Preclinical

Molecular Formula: C15H12O5

Molecular Weight: 272.26

Molecule Type: Small molecule

Representations

Synonyms (1): Leptosphaerin D
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cc(O)c2c(c1O)COc1cccc(O)c1C2=O

Standard InChI:  InChI=1S/C15H12O5/c1-7-5-10(17)12-8(14(7)18)6-20-11-4-2-3-9(16)13(11)15(12)19/h2-5,16-18H,6H2,1H3

Standard InChI Key:  LLVQPFGOXOWCAA-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 272.26

Molecular Weight (Monoisotopic): 272.0685

AlogP: 2.24

#Rotatable Bonds: 0

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.79

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: 1.31

References

1. Lin J, Liu S, Sun B, Niu S, Li E, Liu X, Che Y..  (2010)  Polyketides from the ascomycete fungus Leptosphaeria sp.,  73  (5): [PMID:20408555] [10.1021/np1000335]

Source

Source(1):

• Scientific Literature