ID: ALA127777

Max Phase: Preclinical

Molecular Formula: C18H18N6

Molecular Weight: 318.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cccc(-c2nc(N)nc(NC3Cc4ccccc4C3)n2)c1

Standard InChI:  InChI=1S/C18H18N6/c19-14-7-3-6-13(8-14)16-22-17(20)24-18(23-16)21-15-9-11-4-1-2-5-12(11)10-15/h1-8,15H,9-10,19H2,(H3,20,21,22,23,24)

Standard InChI Key:  DQYZOVKMAQJKBZ-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: 318.38

Molecular Weight (Monoisotopic): 318.1593

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 102.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.81

CX LogP: 3.49

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.05

References

1. Hajduk PJ, Dinges J, Schkeryantz JM, Janowick D, Kaminski M, Tufano M, Augeri DJ, Petros A, Nienaber V, Zhong P, Hammond R, Coen M, Beutel B, Katz L, Fesik SW..  (1999)  Novel inhibitors of Erm methyltransferases from NMR and parallel synthesis.,  42  (19): [PMID:10508434] [10.1021/jm990293a]

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box,  [10.6019/CHEMBL4513161]

3. Jeremia L, Deprez BE, Dey D, Conn GL, Wuest WM..  (2023)  Ribosome-targeting antibiotics and resistance via ribosomal RNA methylation.,  14  (4): [PMID:37122541] [10.1039/d2md00459c]

Source

Source(2):

• Scientific Literature
• CO-ADD antimicrobial screening data