ID: ALA4068833

Max Phase: Preclinical

Molecular Formula: C27H43F2N5O

Molecular Weight: 491.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1

Standard InChI:  InChI=1S/C27H43F2N5O/c1-2-3-4-5-6-7-8-9-10-11-14-32-15-17-33(18-16-32)20-27(35,21-34-23-30-22-31-34)25-13-12-24(28)19-26(25)29/h12-13,19,22-23,35H,2-11,14-18,20-21H2,1H3

Standard InChI Key:  XTNNJPIUDXMCCW-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: 491.67

Molecular Weight (Monoisotopic): 491.3436

AlogP: 4.98

#Rotatable Bonds: 16

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: 5.76

CX LogD: 5.03

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.82

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