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

ID: ALA589880

PubChem CID: 46224847

Max Phase: Preclinical

Molecular Formula: C10H14N4

Molecular Weight: 190.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C1=C2NC(N)=NC2C=CC=N1

Standard InChI:  InChI=1S/C10H14N4/c1-6(2)8-9-7(4-3-5-12-8)13-10(11)14-9/h3-7H,1-2H3,(H3,11,13,14)

Standard InChI Key:  LRLOXBPLQAPNIF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.6285  -18.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126  -19.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211  -19.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377  -19.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243  -19.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986  -19.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759  -18.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040  -20.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309  -19.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381  -18.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431  -18.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091  -20.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263  -21.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973  -21.2652    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
 12 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA589880

   4-Propan-2-yl-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: 190.25

Molecular Weight (Monoisotopic): 190.1218

AlogP: 0.78

#Rotatable Bonds: 1

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: 9.57

CX LogP: -0.03

CX LogD: -2.04

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.64

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