4-(3,4,5-Triisopropoxybenzamido)benzoic acid

ID: ALA4202682

Chembl Id: CHEMBL4202682

PubChem CID: 51034085

Max Phase: Preclinical

Molecular Formula: C23H29NO6

Molecular Weight: 415.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc(OC(C)C)c1OC(C)C

Standard InChI:  InChI=1S/C23H29NO6/c1-13(2)28-19-11-17(12-20(29-14(3)4)21(19)30-15(5)6)22(25)24-18-9-7-16(8-10-18)23(26)27/h7-15H,1-6H3,(H,24,25)(H,26,27)

Standard InChI Key:  KDWXHHXNLVCLSQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4202682

   4-[[3,4,5-Tri(propan-2-yloxy)benzoyl]amino]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: 415.49

Molecular Weight (Monoisotopic): 415.1995

AlogP: 5.00

#Rotatable Bonds: 9

Polar Surface Area: 94.09

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.15

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -0.58

References

1. Clarke E, Jarvis CI, Goncalves MB, Kalindjian SB, Adams DR, Brown JT, Shiers JJ, Taddei DMA, Ravier E, Barlow S, Miller I, Smith V, Borthwick AD, Corcoran JPT..  (2018)  Design and synthesis of a potent, highly selective, orally bioavailable, retinoic acid receptor alpha agonist.,  26  (4): [PMID:29288071] [10.1016/j.bmc.2017.12.015]

Source

Source(1):

• Scientific Literature