ID: ALA175849

Max Phase: Preclinical

Molecular Formula: C37H40F2N8O6

Molecular Weight: 730.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCn1c(=O)n(CC)c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O

Standard InChI:  InChI=1S/C37H40F2N8O6/c1-3-15-46-34(48)45(4-2)35(49)47(36(46)50)29-8-6-27(7-9-29)42-16-18-43(19-17-42)28-10-12-30(13-11-28)51-21-33-52-23-37(53-33,22-44-25-40-24-41-44)31-14-5-26(38)20-32(31)39/h5-14,20,24-25,33H,3-4,15-19,21-23H2,1-2H3/t33-,37+/m0/s1

Standard InChI Key:  VSNOHMOCCHIKEH-DYKQPOOOSA-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: 730.77

Molecular Weight (Monoisotopic): 730.3039

AlogP: 3.13

#Rotatable Bonds: 12

Polar Surface Area: 130.88

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.88

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.19

Np Likeness Score: -0.85

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]

Source

Source(1):

• Scientific Literature