ID: ALA1946504

Max Phase: Preclinical

Molecular Formula: C28H42O2

Molecular Weight: 410.64

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H42O2/c1-6-8-9-10-11-12-13-16-27(29)30-26-19-17-25(18-20-26)21-23-28(5,7-2)22-14-15-24(3)4/h7,15,17-21,23H,2,6,8-14,16,22H2,1,3-5H3/b23-21+/t28-/m1/s1

Standard InChI Key:  NASOPWVKPHRGFX-IKLCSLPZSA-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: 410.64

Molecular Weight (Monoisotopic): 410.3185

AlogP: 8.68

#Rotatable Bonds: 15

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: 9.35

CX LogD: 9.35

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.13

Np Likeness Score: 1.06

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