ID: ALA3115247

Max Phase: Preclinical

Molecular Formula: C35H34N8

Molecular Weight: 566.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5-c5nn[nH]n5)cc4)c3c2)nc2ccccc21

Standard InChI:  InChI=1S/C35H34N8/c1-3-5-21-42-32-13-9-8-12-31(32)36-35(42)26-18-19-30-29(23-26)33(43(39-30)20-4-2)22-24-14-16-25(17-15-24)27-10-6-7-11-28(27)34-37-40-41-38-34/h6-19,23H,3-5,20-22H2,1-2H3,(H,37,38,40,41)

Standard InChI Key:  XRXMDDDFTLKJHL-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: 566.71

Molecular Weight (Monoisotopic): 566.2906

AlogP: 7.70

#Rotatable Bonds: 10

Polar Surface Area: 90.10

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.85

CX Basic pKa: 4.74

CX LogP: 8.65

CX LogD: 7.61

Aromatic Rings: 7

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -1.05

References

1. Lamotte Y, Faucher N, Sançon J, Pineau O, Sautet S, Fouchet MH, Beneton V, Tousaint JJ, Saintillan Y, Ancellin N, Nicodeme E, Grillot D, Martres P..  (2014)  Discovery of novel indazole derivatives as dual angiotensin II antagonists and partial PPARγ agonists.,  24  (4): [PMID:24462665] [10.1016/j.bmcl.2014.01.004]

Source

Source(1):

• Scientific Literature