ID: ALA4855172

Max Phase: Preclinical

Molecular Formula: C22H26ClN5O

Molecular Weight: 411.94

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)cn4)CC3)c2n1

Standard InChI:  InChI=1S/C22H26ClN5O/c1-29-21-5-4-20-22(27-21)16(6-10-24-20)7-11-28-12-8-18(9-13-28)26-15-19-3-2-17(23)14-25-19/h2-6,10,14,18,26H,7-9,11-13,15H2,1H3

Standard InChI Key:  BMANDSXMIVZGEY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 411.94

Molecular Weight (Monoisotopic): 411.1826

AlogP: 3.48

#Rotatable Bonds: 7

Polar Surface Area: 63.17

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.87

CX LogP: 2.80

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.53

References

1. Kokot M, Weiss M, Zdovc I, Hrast M, Anderluh M, Minovski N..  (2021)  Structurally Optimized Potent Dual-Targeting NBTI Antibacterials with an Enhanced Bifurcated Halogen-Bonding Propensity.,  12  (9.0): [PMID:34527181] [10.1021/acsmedchemlett.1c00345]

Source

Source(1):

• Scientific Literature