ID: ALA3125426

Max Phase: Preclinical

Molecular Formula: C15H14O5

Molecular Weight: 274.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]1(O)CCC2=C(C(=O)c3cccc(O)c3C2=O)[C@@H]1O

Standard InChI:  InChI=1S/C15H14O5/c1-15(20)6-5-8-11(14(15)19)13(18)7-3-2-4-9(16)10(7)12(8)17/h2-4,14,16,19-20H,5-6H2,1H3/t14-,15+/m0/s1

Standard InChI Key:  WRNLEMKPLFRUFO-LSDHHAIUSA-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: 274.27

Molecular Weight (Monoisotopic): 274.0841

AlogP: 0.97

#Rotatable Bonds: 0

Polar Surface Area: 94.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.24

CX Basic pKa:

CX LogP: 1.03

CX LogD: 0.97

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: 2.15

References

1. Ondeyka J, Buevich AV, Williamson RT, Zink DL, Polishook JD, Occi J, Vicente F, Basilio A, Bills GF, Donald RG, Phillips JW, Goetz MA, Singh SB..  (2014)  Isolation, structure elucidation, and biological activity of altersolanol P using Staphylococcus aureus fitness test based genome-wide screening.,  77  (3): [PMID:24428261] [10.1021/np400759f]

Source

Source(1):

• Scientific Literature