SID24830236

ID: ALA1604650

PubChem CID: 2337752

Max Phase: Preclinical

Molecular Formula: C13H15N3O4

Molecular Weight: 277.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(ONC1=NCCCCC1)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C13H15N3O4/c17-13(10-5-4-6-11(9-10)16(18)19)20-15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8H2,(H,14,15)

Standard InChI Key:  FYIPNJMDLPBTAZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.6211   -1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -4.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -3.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -4.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -0.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    0.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -2.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -2.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -4.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 10  1  0
  2 10  2  0
  3  5  1  0
  4  5  2  0
  5  9  1  0
  6 15  1  0
  7 15  2  0
  7 17  1  0
  8 10  1  0
  8 11  2  0
  8 12  1  0
  9 11  1  0
  9 13  2  0
 12 14  2  0
 13 14  1  0
 15 16  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 20  1  0
M  CHG  2   3  -1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA1604650

   (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate

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: 277.28

Molecular Weight (Monoisotopic): 277.1063

AlogP: 2.23

#Rotatable Bonds: 2

Polar Surface Area: 93.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.16

CX LogP: 2.58

CX LogD: 2.55

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: -1.13

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays