2-(2,4-difluorophenyl)-1-(4-((R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

ID: ALA2170280

PubChem CID: 71451637

Max Phase: Preclinical

Molecular Formula: C37H54F2N6O

Molecular Weight: 636.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](CCCN1C=NN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C37H54F2N6O/c1-26(30-13-14-31-29-11-9-27-8-4-5-16-35(27,2)32(29)15-17-36(30,31)3)7-6-18-43-24-42-45(25-43)21-37(46,20-44-23-40-22-41-44)33-12-10-28(38)19-34(33)39/h10,12,19,22-24,26-27,29-32,46H,4-9,11,13-18,20-21,25H2,1-3H3/t26-,27+,29+,30-,31+,32+,35+,36-,37?/m1/s1

Standard InChI Key:  OLDUYSAPUVVQAL-OQRSKCPASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2170280

   2-(2,4-difluorophenyl)-1-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-3H-1,2,4-triazol-2-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

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

Calculated Properties

Molecular Weight: 636.88

Molecular Weight (Monoisotopic): 636.4327

AlogP: 7.43

#Rotatable Bonds: 10

Polar Surface Area: 69.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.78

CX Basic pKa: 6.23

CX LogP: 7.00

CX LogD: 6.97

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.29

Np Likeness Score: 0.63

References

1. Kathiravan MK, Salake AB, Chothe AS, Dudhe PB, Watode RP, Mukta MS, Gadhwe S..  (2012)  The biology and chemistry of antifungal agents: a review.,  20  (19): [PMID:22902032] [10.1016/j.bmc.2012.04.045]

Source

Source(1):

• Scientific Literature