ID: ALA175633

Max Phase: Phase

Molecular Formula: C35H39F2N7O4

Molecular Weight: 659.74

Molecule Type: Small molecule

Representations

Synonyms (2): R-126638 | R126638
Synonyms from Alternative Forms(2):

Canonical SMILES:  CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O

Standard InChI:  InChI=1S/C35H39F2N7O4/c1-25(2)43-17-18-44(34(43)45)29-6-4-27(5-7-29)40-13-15-41(16-14-40)28-8-10-30(11-9-28)46-20-33-47-22-35(48-33,21-42-24-38-23-39-42)31-12-3-26(36)19-32(31)37/h3-12,19,23-25,33H,13-18,20-22H2,1-2H3/t33-,35+/m0/s1

Standard InChI Key:  AEKNYBWUEYNWMJ-QWOOXDRHSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 659.74

Molecular Weight (Monoisotopic): 659.3032

AlogP: 4.88

#Rotatable Bonds: 10

Polar Surface Area: 88.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.93

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.24

Np Likeness Score: -0.89

References

1. Meerpoel L, Backx LJ, Van der Veken LJ, Heeres J, Corens D, De Groot A, Odds FC, Van Gerven F, Woestenborghs FA, Van Breda A, Oris M, van Dorsselaer P, Willemsens GH, Vermuyten KJ, Marichal PJ, Vanden Bossche HF, Ausma J, Borgers M..  (2005)  Synthesis and in vitro and in vivo structure-activity relationships of novel antifungal triazoles for dermatology.,  48  (6): [PMID:15771461] [10.1021/jm0494772]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

4. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(3):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names
• IMI-CARE SARS-CoV-2 Data