ID: ALA1095459

Max Phase: Preclinical

Molecular Formula: C15H12O5

Molecular Weight: 272.26

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  Cc1cc(CO)c2c(=O)c3c(O)cc(O)cc3oc2c1

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

Standard InChI Key:  ZEQFLUCNLABLNA-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: 2.16

#Rotatable Bonds: 1

Polar Surface Area: 90.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.55

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: 1.45

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