N-(4-((1-isopropylpiperidin-4-yl)amino)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinolin-2-yl)acrylamide

ID: ALA5170450

Chembl Id: CHEMBL5170450

PubChem CID: 164512403

Max Phase: Preclinical

Molecular Formula: C28H41N5O3

Molecular Weight: 495.67

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1

Standard InChI:  InChI=1S/C28H41N5O3/c1-5-28(34)31-27-19-24(29-21-9-14-33(15-10-21)20(2)3)22-17-25(35-4)26(18-23(22)30-27)36-16-8-13-32-11-6-7-12-32/h5,17-21H,1,6-16H2,2-4H3,(H2,29,30,31,34)

Standard InChI Key:  FNRUPVONTWZCGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170450

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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: 495.67

Molecular Weight (Monoisotopic): 495.3209

AlogP: 4.52

#Rotatable Bonds: 11

Polar Surface Area: 78.96

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.39

CX Basic pKa: 9.65

CX LogP: 3.16

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.10

References

1. Park KS, Xiong Y, Yim H, Velez J, Babault N, Kumar P, Liu J, Jin J..  (2022)  Discovery of the First-in-Class G9a/GLP Covalent Inhibitors.,  65  (15.0): [PMID:35763668] [10.1021/acs.jmedchem.2c00652]

Source

Source(1):

• Scientific Literature