SID99357897

ID: ALA2144744

Chembl Id: CHEMBL2144744

PubChem CID: 44505788

Max Phase: Preclinical

Molecular Formula: C23H40N6O4

Molecular Weight: 464.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C23H40N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h12,17-19,21,30H,4-11,13-16H2,1-3H3,(H,25,32)/t17-,18-,21+/m1/s1

Standard InChI Key:  WMEBRZUCENJNIY-OPYAIIAOSA-N

Alternative Forms

1. Parent:

   

   ALA2144744

   3-cyclohexyl-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea

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: 464.61

Molecular Weight (Monoisotopic): 464.3111

AlogP: 1.78

#Rotatable Bonds: 5

Polar Surface Area: 112.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.47

CX LogP: 0.55

CX LogD: 0.55

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.69

Np Likeness Score: -0.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays