Glycyl_H_1152

ID: ALA2218931

PubChem CID: 16760636

Max Phase: Preclinical

Molecular Formula: C18H24N4O3S

Molecular Weight: 376.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cncc2cccc(S(=O)(=O)N3CCCN(C(=O)CN)C[C@H]3C)c12

Standard InChI:  InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m1/s1

Standard InChI Key:  CMKMGFAUKPAOMG-CQSZACIVSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.1541    7.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1727    6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8963    6.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9150    5.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2100    5.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864    5.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7814    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578    5.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0392    6.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441    6.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4677    6.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    7.7219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022    7.7752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970    7.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    6.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721    7.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    8.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023    8.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5930    8.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480    9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067    8.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    9.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    9.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    8.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8503    8.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5488    7.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  3  4  2  0
  5  4  1  0
  5  6  2  0
  7  6  1  0
  8  7  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  6 11  1  0
 10 12  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  1
 21 17  1  0
 22 21  1  0
 22 23  1  0
 21 24  2  0
 25 12  2  0
 26 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2218931

   (R)-2-Amino-1-(3-methyl-4-((4-methylisoquinolin-5-yl)sulfonyl)-1,4-diazepan-1-yl)ethan-1-one

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: 376.48

Molecular Weight (Monoisotopic): 376.1569

AlogP: 1.11

#Rotatable Bonds: 3

Polar Surface Area: 96.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.13

CX LogP: -0.06

CX LogD: -0.87

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.87

Np Likeness Score: -1.29

References

1. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ..  (2013)  A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.,  451  (2): [PMID:23398362] [10.1042/bj20121418]

Source

Source(1):

• Scientific Literature