ID: ALA5269867

Max Phase: Preclinical

Molecular Formula: C20H27N5O2

Molecular Weight: 369.47

Representations

Canonical SMILES:  CC(C)[C@H]1CN(C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)CCN1

Standard InChI:  InChI=1S/C20H27N5O2/c1-12(2)16-10-24(6-5-22-16)18(26)11-25-17(13-3-4-13)8-14-7-15(19(21)27)9-23-20(14)25/h7-9,12-13,16,22H,3-6,10-11H2,1-2H3,(H2,21,27)/t16-/m1/s1

Standard InChI Key:  VUPZMHFOYKBVDI-MRXNPFEDSA-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: 369.47

Molecular Weight (Monoisotopic): 369.2165

AlogP: 1.47

#Rotatable Bonds: 5

Polar Surface Area: 93.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.18

CX LogP: 0.81

CX LogD: -0.04

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.83

Np Likeness Score: -0.97

References

1. Wilkinson AJ, Ooi N, Finlayson J, Lee VE, Lyth D, Maskew KS, Newman R, Orr D, Ansell K, Birchall K, Canning P, Coombs P, Fusani L, McIver E, Pisco J, Ireland PM, Jenkins C, Norville IH, Southern SJ, Cowan R, Hall G, Kettleborough C, Savage VJ, Cooper IR..  (2023)  Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors.,  90  [PMID:37187252] [10.1016/j.bmcl.2023.129331]

Source

Source(1):

• Scientific Literature