SID11111580

ID: ALA1597592

PubChem CID: 6603953

Max Phase: Preclinical

Molecular Formula: C16H18N6O4

Molecular Weight: 358.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15+/m0/s1

Standard InChI Key:  SCNILGOVBBRMBK-AVNXNWIJSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  1  0  0  0  0  0999 V2000
   -2.3595    0.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -1.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    1.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    2.6381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    3.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749    0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791    3.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 17  1  0
 14  2  1  1
 15  3  1  1
  4 20  1  0
  5 11  1  0
 12  5  1  1
  5 16  1  0
  6 11  1  0
  6 19  2  0
  7 13  1  0
  7 16  2  0
  8 18  2  0
  8 19  1  0
  9 19  1  0
  9 21  1  0
 10 18  1  0
 11 13  2  0
 12 14  1  0
 13 18  1  0
 14 15  1  0
 15 17  1  0
 17 20  1  6
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 26  2  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1597592

   Lopac-P-101

Molecule Features

Natural Product: Yes

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: 358.36

Molecular Weight (Monoisotopic): 358.1390

AlogP: -0.24

#Rotatable Bonds: 4

Polar Surface Area: 151.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.42

CX Basic pKa: 4.86

CX LogP: 0.03

CX LogD: 0.03

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: 0.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays