N-(4-(1H-tetrazol-5-yl)phenyl)-5-chloro-4-(4-fluorophenoxy)pyrimidin-2-amine

ID: ALA4476212

PubChem CID: 155538361

Max Phase: Preclinical

Molecular Formula: C17H11ClFN7O

Molecular Weight: 383.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccc(Oc2nc(Nc3ccc(-c4nnn[nH]4)cc3)ncc2Cl)cc1

Standard InChI:  InChI=1S/C17H11ClFN7O/c18-14-9-20-17(22-16(14)27-13-7-3-11(19)4-8-13)21-12-5-1-10(2-6-12)15-23-25-26-24-15/h1-9H,(H,20,21,22)(H,23,24,25,26)

Standard InChI Key:  MECUOQXLGUGXEZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.7284  -16.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7273  -16.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4353  -17.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1450  -16.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1422  -16.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4336  -15.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8534  -17.3392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5604  -16.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2654  -17.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9720  -16.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9712  -16.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2579  -15.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5542  -16.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6759  -15.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4234  -16.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9685  -15.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5578  -14.7091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7590  -14.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4311  -14.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1376  -14.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0206  -15.7042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.8444  -14.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5504  -14.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5484  -13.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8345  -13.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1314  -13.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2544  -13.2450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 11 14  1  0
  6 19  1  0
 19 20  1  0
  1 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476212

   ---

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: 383.77

Molecular Weight (Monoisotopic): 383.0698

AlogP: 3.99

#Rotatable Bonds: 5

Polar Surface Area: 101.50

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.36

CX Basic pKa: 1.35

CX LogP: 4.29

CX LogD: 2.69

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -2.01

References

1. Zhang J, Wang S, Ba Y, Xu Z..  (2019)  Tetrazole hybrids with potential anticancer activity.,  178  [PMID:31200236] [10.1016/j.ejmech.2019.05.071]

Source

Source(1):

• Scientific Literature