(R)-4-(5-(3,5-dimethylisoxazol-4-yl)-1-(1-(pyridin-2-yl)ethyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)benzoic acid

ID: ALA5273240

Chembl Id: CHEMBL5273240

Max Phase: Preclinical

Molecular Formula: C26H22N4O3

Molecular Weight: 438.49

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1-c1ccc2c(n1)c(-c1ccc(C(=O)O)cc1)cn2[C@H](C)c1ccccn1

Standard InChI:  InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)22-11-12-23-25(28-22)20(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)21-6-4-5-13-27-21/h4-14,16H,1-3H3,(H,31,32)/t16-/m1/s1

Standard InChI Key:  FARRIRSSRPAIPR-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA5273240

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.49

Molecular Weight (Monoisotopic): 438.1692

AlogP: 5.68

#Rotatable Bonds: 5

Polar Surface Area: 94.04

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.92

CX Basic pKa: 4.86

CX LogP: 3.61

CX LogD: 1.51

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.11

References

1. Vaidergorn MM, da Silva Emery F, Ganesan A..  (2021)  From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD).,  64  (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787]

Source

Source(1):

• Scientific Literature