ID: ALA4441984

Max Phase: Preclinical

Molecular Formula: C25H25Cl2N5O4

Molecular Weight: 530.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)c1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)c(=O)oc2c1

Standard InChI:  InChI=1S/C25H25Cl2N5O4/c1-3-31(4-2)18-7-5-16-9-19(24(34)36-22(16)11-18)23(33)29-12-25(35,13-32-15-28-14-30-32)20-8-6-17(26)10-21(20)27/h5-11,14-15,35H,3-4,12-13H2,1-2H3,(H,29,33)

Standard InChI Key:  DDQNRUAGAPYJFW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 530.41

Molecular Weight (Monoisotopic): 529.1284

AlogP: 3.86

#Rotatable Bonds: 9

Polar Surface Area: 113.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.52

CX Basic pKa: 4.16

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.20

References

1. Elias R, Benhamou RI, Jaber QZ, Dorot O, Zada SL, Oved K, Pichinuk E, Fridman M..  (2019)  Antifungal activity, mode of action variability, and subcellular distribution of coumarin-based antifungal azoles.,  179  [PMID:31288127] [10.1016/j.ejmech.2019.07.003]

Source

Source(1):

• Scientific Literature