ID: ALA5170674

Max Phase: Preclinical

Molecular Formula: C27H34F2N6O2

Molecular Weight: 512.61

Representations

Canonical SMILES:  O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1ncnc2ccccc12

Standard InChI:  InChI=1S/C27H34F2N6O2/c28-24(29)13-17-35(15-4-3-7-20-11-10-19-6-5-14-30-25(19)33-20)16-12-23(27(36)37)34-26-21-8-1-2-9-22(21)31-18-32-26/h1-2,8-11,18,23-24H,3-7,12-17H2,(H,30,33)(H,36,37)(H,31,32,34)/t23-/m0/s1

Standard InChI Key:  OQLXZXKGQYXCIG-QHCPKHFHSA-N

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

Properties

Molecular Weight: 512.61

Molecular Weight (Monoisotopic): 512.2711

AlogP: 4.62

#Rotatable Bonds: 14

Polar Surface Area: 103.27

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.95

CX Basic pKa: 9.57

CX LogP: 1.29

CX LogD: 1.03

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -0.69

References

1. Kargbo RB..  (2022)  SARS-CoV-2: Novel Therapeutic Approaches for Diagnosis and Treatment.,  13  (7.0): [PMID:35928857] [10.1021/acsmedchemlett.2c00231]

Source

Source(1):

• Scientific Literature