N-(3-(dimethylamino)propyl)-5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)-1H-indole-2-carboxamide

ID: ALA5269226

Chembl Id: CHEMBL5269226

Max Phase: Preclinical

Molecular Formula: C23H25N7O

Molecular Weight: 415.50

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC(=O)c1cc2cc(Nc3nccc(-c4cccnc4)n3)ccc2[nH]1

Standard InChI:  InChI=1S/C23H25N7O/c1-30(2)12-4-10-25-22(31)21-14-17-13-18(6-7-19(17)28-21)27-23-26-11-8-20(29-23)16-5-3-9-24-15-16/h3,5-9,11,13-15,28H,4,10,12H2,1-2H3,(H,25,31)(H,26,27,29)

Standard InChI Key:  MVURTVYPVLYLSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269226

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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: 415.50

Molecular Weight (Monoisotopic): 415.2121

AlogP: 3.45

#Rotatable Bonds: 8

Polar Surface Area: 98.83

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.83

CX Basic pKa: 9.30

CX LogP: 2.16

CX LogD: 0.26

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.58

References

1. Qin J, Chen X, Liu W, Chen J, Liu W, Xia Y, Li Z, Li M, Wang S, Yuan Q, Qiu Y, Wu Z, Fang M..  (2022)  Discovery of 5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)-1H-indole-2-carboxamide derivatives as novel anti-cancer agents targeting Nur77.,  244  [PMID:36274272] [10.1016/j.ejmech.2022.114849]

Source

Source(1):

• Scientific Literature