ID: ALA4079628

Max Phase: Preclinical

Molecular Formula: C25H39F2N5O

Molecular Weight: 463.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1

Standard InChI:  InChI=1S/C25H39F2N5O/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:  TXGDWLMQMVDNRD-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: 463.62

Molecular Weight (Monoisotopic): 463.3123

AlogP: 4.20

#Rotatable Bonds: 14

Polar Surface Area: 57.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.85

CX Basic pKa: 8.05

CX LogP: 4.87

CX LogD: 4.14

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.43

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