ID: ALA3361178

Max Phase: Preclinical

Molecular Formula: C24H25N5O4

Molecular Weight: 447.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C24H25N5O4/c25-19-11-10-18(12-22(19)29(32)33)21-13-20(16-4-2-1-3-5-16)27-24(28-21)26-14-15-6-8-17(9-7-15)23(30)31/h1-5,10-13,15,17H,6-9,14,25H2,(H,30,31)(H,26,27,28)/t15-,17-

Standard InChI Key:  RFOKLKNGIPKNDF-JCNLHEQBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 447.50

Molecular Weight (Monoisotopic): 447.1907

AlogP: 4.60

#Rotatable Bonds: 7

Polar Surface Area: 144.27

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.48

CX Basic pKa: 3.63

CX LogP: 4.98

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.97

References

1. Cervi G, Magnaghi P, Asa D, Avanzi N, Badari A, Borghi D, Caruso M, Cirla A, Cozzi L, Felder E, Galvani A, Gasparri F, Lomolino A, Magnuson S, Malgesini B, Motto I, Pasi M, Rizzi S, Salom B, Sorrentino G, Troiani S, Valsasina B, O'Brien T, Isacchi A, Donati D, D'Alessio R..  (2014)  Discovery of 2-(cyclohexylmethylamino)pyrimidines as a new class of reversible valosine containing protein inhibitors.,  57  (24): [PMID:25474526] [10.1021/jm501313x]

Source

Source(1):

• Scientific Literature