ID: ALA3655060

Max Phase: Preclinical

Molecular Formula: C37H49FN2O2S

Molecular Weight: 604.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(CC(C)(C)N2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cc1

Standard InChI:  InChI=1S/C37H49FN2O2S/c1-36(2,3)32-17-13-29(14-18-32)25-37(4,5)40-22-21-30-24-33(19-16-31(30)26-40)43(41,42)39-35-20-15-28(23-34(35)38)12-8-11-27-9-6-7-10-27/h13-20,23-24,27,39H,6-12,21-22,25-26H2,1-5H3

Standard InChI Key:  LGCKNNFUYPBHPG-UHFFFAOYSA-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: 604.88

Molecular Weight (Monoisotopic): 604.3499

AlogP: 8.82

#Rotatable Bonds: 10

Polar Surface Area: 49.41

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.16

CX Basic pKa: 8.99

CX LogP: 9.21

CX LogD: 8.61

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -1.14

References

1.  (2015)  Nitrogen-containing condensed heterocyclic compound, 

Source

Source(1):

• BindingDB Database