4-isobutyl-3,8a-dihydroimidazo[4,5-c]azepin-2-amine

ID: ALA604872

PubChem CID: 46224848

Max Phase: Preclinical

Molecular Formula: C11H16N4

Molecular Weight: 204.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC1=C2NC(N)=NC2C=CC=N1

Standard InChI:  InChI=1S/C11H16N4/c1-7(2)6-9-10-8(4-3-5-13-9)14-11(12)15-10/h3-5,7-8H,6H2,1-2H3,(H3,12,14,15)

Standard InChI Key:  HWNUMHPIOXMCTP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.8939  -18.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099  -19.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012  -20.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849  -19.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977  -20.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235  -19.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462  -18.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182  -20.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914  -19.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841  -19.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791  -18.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130  -21.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249  -21.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197  -22.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420  -21.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
 10  1  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
  8  9  2  0
  1  2  2  0
  8 12  1  0
  2  3  1  0
 12 13  1  0
  3  9  1  0
 13 14  1  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA604872

   4-(2-Methylpropyl)-3,8a-dihydroimidazo[4,5-c]azepin-2-amine

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: 204.28

Molecular Weight (Monoisotopic): 204.1375

AlogP: 1.17

#Rotatable Bonds: 2

Polar Surface Area: 62.77

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.49

CX LogP: 0.33

CX LogD: -1.63

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: 0.38

References

1. Ma Y, Nam S, Jove R, Yakushijin K, Horne DA..  (2010)  Synthesis and anticancer activities of ageladine A and structural analogs.,  20  (1): [PMID:19948404] [10.1016/j.bmcl.2009.11.036]

Source

Source(1):

• Scientific Literature