ID: ALA4584982

Max Phase: Preclinical

Molecular Formula: C13H11N5O

Molecular Weight: 253.27

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nccnc1C(=O)Nc1ccc2[nH]ccc2c1

Standard InChI:  InChI=1S/C13H11N5O/c14-12-11(16-5-6-17-12)13(19)18-9-1-2-10-8(7-9)3-4-15-10/h1-7,15H,(H2,14,17)(H,18,19)

Standard InChI Key:  AVJMRAJJKOSYMS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 253.27

Molecular Weight (Monoisotopic): 253.0964

AlogP: 1.79

#Rotatable Bonds: 2

Polar Surface Area: 96.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.98

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -1.39

References

1. Kwiatkowski J, Baburajendran N, Poulsen A, Liu B, Tee DHY, Wong YX, Poh ZY, Ong EH, Dinie N, Cherian J, Jansson AE, Hill J, Keller TH, Hung AW..  (2019)  Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues.,  10  (3): [PMID:30891133] [10.1021/acsmedchemlett.8b00546]

2. Alverez C,Bulfer SL,Chakrasali R,Chimenti MS,Deshaies RJ,Green N,Kelly M,LaPorte MG,Lewis TS,Liang M,Moore WJ,Neitz RJ,Peshkov VA,Walters MA,Zhang F,Arkin MR,Wipf P,Huryn DM.  (2016)  Allosteric Indole Amide Inhibitors of p97: Identification of a Novel Probe of the Ubiquitin Pathway.,  7  (2.0): [PMID:26985295] [10.1021/acsmedchemlett.5b00396]

Source

Source(1):

• Scientific Literature