ID: ALA5204146

Max Phase: Preclinical

Molecular Formula: C17H18N6O

Molecular Weight: 322.37

Representations

Canonical SMILES:  C=CC(=O)NCCCc1ccc2ncn(-c3ccnc(N)n3)c2c1

Standard InChI:  InChI=1S/C17H18N6O/c1-2-16(24)19-8-3-4-12-5-6-13-14(10-12)23(11-21-13)15-7-9-20-17(18)22-15/h2,5-7,9-11H,1,3-4,8H2,(H,19,24)(H2,18,20,22)

Standard InChI Key:  JKGPYGPWCDCGIE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 322.37

Molecular Weight (Monoisotopic): 322.1542

AlogP: 1.63

#Rotatable Bonds: 6

Polar Surface Area: 98.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.95

CX LogP: 2.10

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.95

References

1. Al-Khawaldeh I, Al Yasiri MJ, Aldred GG, Basmadjian C, Bordoni C, Harnor SJ, Heptinstall AB, Hobson SJ, Jennings CE, Khalifa S, Lebraud H, Martin MP, Miller DC, Shrives HJ, de Souza JV, Stewart HL, Temple M, Thomas HD, Totobenazara J, Tucker JA, Tudhope SJ, Wang LZ, Bronowska AK, Cano C, Endicott JA, Golding BT, Hardcastle IR, Hickson I, Wedge SR, Willmore E, Noble MEM, Waring MJ..  (2021)  An Alkynylpyrimidine-Based Covalent Inhibitor That Targets a Unique Cysteine in NF-κB-Inducing Kinase.,  64  (14.0): [PMID:34212719] [10.1021/acs.jmedchem.0c01249]

Source

Source(1):

• Scientific Literature