ID: ALA1090508

Max Phase: Preclinical

Molecular Formula: C20H21N5

Molecular Weight: 331.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)cc1

Standard InChI:  InChI=1S/C20H21N5/c1-24(2)12-14-4-6-15(7-5-14)19-10-18-17(8-9-21-20(18)23-19)16-11-22-25(3)13-16/h4-11,13H,12H2,1-3H3,(H,21,23)

Standard InChI Key:  WVYZESHCWKLDBS-UHFFFAOYSA-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: 331.42

Molecular Weight (Monoisotopic): 331.1797

AlogP: 3.69

#Rotatable Bonds: 4

Polar Surface Area: 49.74

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.91

CX Basic pKa: 8.78

CX LogP: 2.81

CX LogD: 1.41

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.34

References

1. Medina JR, Grant SW, Axten JM, Miller WH, Donatelli CA, Hardwicke MA, Oleykowski CA, Liao Q, Plant R, Xiang H..  (2010)  Discovery of a new series of Aurora inhibitors through truncation of GSK1070916.,  20  (8): [PMID:20335034] [10.1016/j.bmcl.2010.02.091]

2. Balfour MN, Franco CH, Moraes CB, Freitas-Junior LH, Stefani HA..  (2017)  Synthesis and trypanocidal activity of a library of 4-substituted 2-(1H-pyrrolo[3,2-c]pyridin-2-yl)propan-2-ols.,  128  [PMID:28189084] [10.1016/j.ejmech.2017.01.040]

Source

Source(1):

• Scientific Literature