NA

ID: ALA4860550

PubChem CID: 154634322

Max Phase: Preclinical

Molecular Formula: C14H5N5O4

Molecular Weight: 307.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cc2c(ccc3cc(-c4nnn[nH]4)c(=O)oc32)oc1=O

Standard InChI:  InChI=1S/C14H5N5O4/c15-5-7-4-8-10(22-13(7)20)2-1-6-3-9(12-16-18-19-17-12)14(21)23-11(6)8/h1-4H,(H,16,17,18,19)

Standard InChI Key:  PNPXXABRYCUHBX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2538   -3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589   -2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527   -4.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -5.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -5.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725   -4.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844   -4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -5.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -4.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5379   -3.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862   -2.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -1.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796   -2.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -6.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -7.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  3 10  2  0
  9  2  2  0
  2  1  1  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  6 15  2  0
 12 16  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 13 17  1  0
 22 23  3  0
  7 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860550

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 307.23

Molecular Weight (Monoisotopic): 307.0342

AlogP: 0.95

#Rotatable Bonds: 1

Polar Surface Area: 138.67

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.93

CX Basic pKa: ┄

CX LogP: 0.71

CX LogD: -0.90

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.40

Np Likeness Score: -0.85

References

1. Wei L, Hou T, Li J, Zhang X, Zhou H, Wang Z, Cheng J, Xiang K, Wang J, Zhao Y, Liang X..  (2021)  Structure-Activity Relationship Studies of Coumarin-like Diacid Derivatives as Human G Protein-Coupled Receptor-35 (hGPR35) Agonists and a Consequent New Design Principle.,  64  (5.0): [PMID:33630609] [10.1021/acs.jmedchem.0c01624]

Source

Source(1):

• Scientific Literature