(keto-DIPA)3-(5,6-Bis-benzyloxy-1-oxo-2-propyl-indan-2-yl)-propionic acid

ID: ALA20324

Chembl Id: CHEMBL20324

PubChem CID: 9933857

Max Phase: Preclinical

Molecular Formula: C29H30O5

Molecular Weight: 458.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1(CCC(=O)O)Cc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2C1=O

Standard InChI:  InChI=1S/C29H30O5/c1-2-14-29(15-13-27(30)31)18-23-16-25(33-19-21-9-5-3-6-10-21)26(17-24(23)28(29)32)34-20-22-11-7-4-8-12-22/h3-12,16-17H,2,13-15,18-20H2,1H3,(H,30,31)

Standard InChI Key:  NBZBRMBEAWOCAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA20324

   1H-Indene-2-propanoicacid, 2,3-dihydro-1-oxo-5,6-bis(phenylmethoxy)-2-propyl-

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: 458.55

Molecular Weight (Monoisotopic): 458.2093

AlogP: 6.23

#Rotatable Bonds: 11

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.69

CX Basic pKa: ┄

CX LogP: 6.53

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: 0.35

References

1. Witiak DT, Hassan AM, Del Vecchio FR, Brumbaugh RJ, Rahwan RG..  (1984)  Synthesis and pharmacological evaluation of indanpropionic acids as uterine relaxants.,  27  (9): [PMID:6471075] [10.1021/jm00375a023]

2. Witiak DT, Kakodkar SV, Johnson TP, Baldwin JR, Rahwan RG..  (1979)  2-Indanpropionic acids: structural leads for prostaglandin F2alpha antagonist development.,  22  (1): [PMID:423186] [10.1021/jm00187a017]

Source

Source(1):

• Scientific Literature