2-cyclopropyl-1-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

ID: ALA5271729

Chembl Id: CHEMBL5271729

Max Phase: Preclinical

Molecular Formula: C18H23N5O2

Molecular Weight: 341.42

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)CC1

Standard InChI:  InChI=1S/C18H23N5O2/c1-21-4-6-22(7-5-21)16(24)11-23-15(12-2-3-12)9-13-8-14(17(19)25)10-20-18(13)23/h8-10,12H,2-7,11H2,1H3,(H2,19,25)

Standard InChI Key:  CSRIRTVKCDBIOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271729

   ---

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

Calculated Properties

Molecular Weight: 341.42

Molecular Weight (Monoisotopic): 341.1852

AlogP: 0.79

#Rotatable Bonds: 4

Polar Surface Area: 84.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.96

CX LogP: -0.12

CX LogD: -0.25

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.89

Np Likeness Score: -1.43

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