ID: ALA2021516

Max Phase: Preclinical

Molecular Formula: C21H30O2

Molecular Weight: 314.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@@H](C)C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C1

Standard InChI:  InChI=1S/C21H30O2/c1-15(2)19-12-10-18(5)20(14-19)11-9-16(3)7-6-8-17(4)13-21(22)23/h6-9,11,13,18-20H,1,10,12,14H2,2-5H3,(H,22,23)/b8-6+,11-9+,16-7-,17-13+/t18-,19-,20?/m1/s1

Standard InChI Key:  ICHOXYDNXCNWBS-FRRZSWROSA-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: 314.47

Molecular Weight (Monoisotopic): 314.2246

AlogP: 5.70

#Rotatable Bonds: 6

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.70

CX Basic pKa:

CX LogP: 5.55

CX LogD: 2.90

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: 2.27

References

1. Alvarez S, Pazos-Randulfe Y, Khanwalkar H, Germain P, Alvarez R, Gronemeyer H, de Lera AR..  (2008)  New retinoid chemotypes: 9-cis-retinoic acid analogs with hydrophobic rings derived from terpenes as selective RAR agonists.,  16  (22): [PMID:18951029] [10.1016/j.bmc.2008.09.069]

Source

Source(1):

• Scientific Literature