ID: ALA3687225

Max Phase: Preclinical

Molecular Formula: C29H44N8O2

Molecular Weight: 536.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCOCC1

Standard InChI:  InChI=1S/C29H44N8O2/c1-4-24-28(31-21-9-17-39-18-10-21)34-29(26(33-24)27(30)38)32-22-5-6-25(20(2)19-22)37-15-13-36(14-16-37)23-7-11-35(3)12-8-23/h5-6,19,21,23H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)

Standard InChI Key:  MAIDOSCAFTWGAL-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: 536.73

Molecular Weight (Monoisotopic): 536.3587

AlogP: 3.00

#Rotatable Bonds: 8

Polar Surface Area: 111.88

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.02

CX LogP: 3.46

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.47

Np Likeness Score: -1.19

References

1.  (2015)  Diamino heterocyclic carboxamide compound, 

2.  (2016)  Diamino heterocyclic carboxamide compound, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data