3-((1-(2-(4,4-difluoropiperidin-1-yl)ethyl)-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino)isonicotinic acid

ID: ALA5290530

Chembl Id: CHEMBL5290530

Max Phase: Preclinical

Molecular Formula: C21H23F2N5O2

Molecular Weight: 415.44

Names and Identifiers

Canonical SMILES:  Cc1cnc2c(c1)c(Nc1cnccc1C(=O)O)cn2CCN1CCC(F)(F)CC1

Standard InChI:  InChI=1S/C21H23F2N5O2/c1-14-10-16-18(26-17-12-24-5-2-15(17)20(29)30)13-28(19(16)25-11-14)9-8-27-6-3-21(22,23)4-7-27/h2,5,10-13,26H,3-4,6-9H2,1H3,(H,29,30)

Standard InChI Key:  KDYQCOVJKZYFKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290530

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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: 415.44

Molecular Weight (Monoisotopic): 415.1820

AlogP: 3.91

#Rotatable Bonds: 6

Polar Surface Area: 83.28

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.00

CX Basic pKa: 8.30

CX LogP: 1.50

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -0.88

References

1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J..  (2021)  Pharmacological inhibition of KDM5A for cancer treatment.,  226  [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

• Scientific Literature