ID: ALA4094287

Max Phase: Preclinical

Molecular Formula: C25H39Cl2N5O

Molecular Weight: 496.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)CC1

Standard InChI:  InChI=1S/C25H39Cl2N5O/c1-2-3-4-5-6-7-8-9-12-30-13-15-31(16-14-30)18-25(33,19-32-21-28-20-29-32)23-11-10-22(26)17-24(23)27/h10-11,17,20-21,33H,2-9,12-16,18-19H2,1H3

Standard InChI Key:  BSGATARPGOFGEJ-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: 496.53

Molecular Weight (Monoisotopic): 495.2532

AlogP: 5.23

#Rotatable Bonds: 14

Polar Surface Area: 57.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.97

CX Basic pKa: 8.06

CX LogP: 5.80

CX LogD: 5.05

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.87

References

1. Thamban Chandrika N, Shrestha SK, Ngo HX, Tsodikov OV, Howard KC, Garneau-Tsodikova S..  (2018)  Alkylated Piperazines and Piperazine-Azole Hybrids as Antifungal Agents.,  61  (1): [PMID:29256601] [10.1021/acs.jmedchem.7b01138]

Source

Source(1):

• Scientific Literature