ID: ALA5182228

Max Phase: Preclinical

Molecular Formula: C20H12N6

Molecular Weight: 336.36

Representations

Canonical SMILES:  C#Cc1cncc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)c1

Standard InChI:  InChI=1S/C20H12N6/c1-2-14-9-16(12-22-11-14)4-3-15-5-6-17-18(10-15)26(13-24-17)19-7-8-23-20(21)25-19/h1,5-13H,(H2,21,23,25)

Standard InChI Key:  NHHFTLUKVYAYDY-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: 336.36

Molecular Weight (Monoisotopic): 336.1123

AlogP: 2.17

#Rotatable Bonds: 1

Polar Surface Area: 82.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.97

CX LogP: 2.72

CX LogD: 2.70

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.14

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