N-(5-(4-chloro-6-fluoropyridin-3-yloxy)pyridin-2-yl)-2-((S)-4,4-difluoro-3-(6-oxo-1,6-dihydropyridin-3-yl)piperidin-1-yl)propanamide

ID: ALA5182351

PubChem CID: 168274364

Max Phase: Preclinical

Molecular Formula: C23H21ClF3N5O3

Molecular Weight: 507.90

Names and Identifiers

Canonical SMILES:  CC(C(=O)Nc1ccc(Oc2cnc(F)cc2Cl)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1

Standard InChI:  InChI=1S/C23H21ClF3N5O3/c1-13(32-7-6-23(26,27)16(12-32)14-2-5-21(33)30-9-14)22(34)31-20-4-3-15(10-29-20)35-18-11-28-19(25)8-17(18)24/h2-5,8-11,13,16H,6-7,12H2,1H3,(H,30,33)(H,29,31,34)/t13?,16-/m1/s1

Standard InChI Key:  QTLDRMTVXMRUSU-FQNRMIAFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5182351

   ---

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: 507.90

Molecular Weight (Monoisotopic): 507.1285

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 100.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.00

CX Basic pKa: 6.62

CX LogP: 2.82

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -1.12

References

1. Sabnis RW..  (2022)  Novel MRGX2 Antagonists for Treating Diseases.,  13  (7.0): [PMID:35928854] [10.1021/acsmedchemlett.2c00262]

Source

Source(1):

• Scientific Literature