ID: ALA1783648

Max Phase: Preclinical

Molecular Formula: C29H28O3

Molecular Weight: 424.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=CCC(C)(C)c3cc(C(O)/C=C/c4ccc(C(=O)O)cc4)ccc32)cc1

Standard InChI:  InChI=1S/C29H28O3/c1-19-4-9-21(10-5-19)24-16-17-29(2,3)26-18-23(13-14-25(24)26)27(30)15-8-20-6-11-22(12-7-20)28(31)32/h4-16,18,27,30H,17H2,1-3H3,(H,31,32)/b15-8+

Standard InChI Key:  AVLJAELXNLCNBA-OVCLIPMQSA-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: 424.54

Molecular Weight (Monoisotopic): 424.2038

AlogP: 6.55

#Rotatable Bonds: 5

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.13

CX Basic pKa:

CX LogP: 6.96

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: 0.87

References

1. Alvarez S, Alvarez R, Khanwalkar H, Germain P, Lemaire G, Rodríguez-Barrios F, Gronemeyer H, de Lera AR..  (2009)  Retinoid receptor subtype-selective modulators through synthetic modifications of RARgamma agonists.,  17  (13): [PMID:19482478] [10.1016/j.bmc.2009.05.035]

Source

Source(1):

• Scientific Literature