4-[2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopropyl]-benzoic acid

ID: ALA39600

Chembl Id: CHEMBL39600

PubChem CID: 44284841

Max Phase: Preclinical

Molecular Formula: C24H28O2

Molecular Weight: 348.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(C)(C)c2cc(C3C[C@H]3c3ccc(C(=O)O)cc3)ccc21

Standard InChI:  InChI=1S/C24H28O2/c1-23(2)11-12-24(3,4)21-13-17(9-10-20(21)23)19-14-18(19)15-5-7-16(8-6-15)22(25)26/h5-10,13,18-19H,11-12,14H2,1-4H3,(H,25,26)/t18-,19?/m0/s1

Standard InChI Key:  MTIYIBBJPCLFQW-OYKVQYDMSA-N

Alternative Forms

1. Parent:

   

   ALA39600

   4-[(1R)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]benzoic acid

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

Calculated Properties

Molecular Weight: 348.49

Molecular Weight (Monoisotopic): 348.2089

AlogP: 6.00

#Rotatable Bonds: 3

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: 4.21

CX Basic pKa: ┄

CX LogP: 6.46

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: 0.48

References

1. Dawson MI, Hobbs PD, Derdzinski KA, Chao WR, Frenking G, Loew GH, Jetten AM, Napoli JL, Williams JB, Sani BP..  (1989)  Effect of structural modifications in the C7-C11 region of the retinoid skeleton on biological activity in a series of aromatic retinoids.,  32  (7): [PMID:2738885] [10.1021/jm00127a018]

Source

Source(1):

• Scientific Literature