ID: ALA1946503

Max Phase: Preclinical

Molecular Formula: C26H38O2

Molecular Weight: 382.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@@](C)(/C=C/c1ccc(OC(=O)CCCCCCC)cc1)CCC=C(C)C

Standard InChI:  InChI=1S/C26H38O2/c1-6-8-9-10-11-14-25(27)28-24-17-15-23(16-18-24)19-21-26(5,7-2)20-12-13-22(3)4/h7,13,15-19,21H,2,6,8-12,14,20H2,1,3-5H3/b21-19+/t26-/m1/s1

Standard InChI Key:  BKRLMOAQDKQAPN-MLBYCOPISA-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: 382.59

Molecular Weight (Monoisotopic): 382.2872

AlogP: 7.90

#Rotatable Bonds: 13

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.46

CX LogD: 8.46

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.15

Np Likeness Score: 1.13

References

1. Majeed R, Reddy MV, Chinthakindi PK, Sangwan PL, Hamid A, Chashoo G, Saxena AK, Koul S..  (2012)  Bakuchiol derivatives as novel and potent cytotoxic agents: a report.,  49  [PMID:22245048] [10.1016/j.ejmech.2011.12.018]

Source

Source(1):

• Scientific Literature