5-Chloro-N2-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-N4-(3-(trifluoromethyl)phenyl)pyrimidine-N4-diamine

ID: ALA4875913

PubChem CID: 156768844

Max Phase: Preclinical

Molecular Formula: C21H21ClF3N7

Molecular Weight: 463.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cn2)CC1

Standard InChI:  InChI=1S/C21H21ClF3N7/c1-31-7-9-32(10-8-31)18-6-5-16(12-26-18)29-20-27-13-17(22)19(30-20)28-15-4-2-3-14(11-15)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H2,27,28,29,30)

Standard InChI Key:  YNGWEWBJFQRFCH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.2967  -21.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7147  -21.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4217  -21.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1268  -21.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7628  -20.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648  -21.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719  -21.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512  -19.9401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527  -19.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489  -18.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463  -19.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396  -19.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9403  -18.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  1  0
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 27 28  1  0
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 29 30  1  0
 30 31  1  0
 23 26  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875913

   ---

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: 463.90

Molecular Weight (Monoisotopic): 463.1499

AlogP: 4.78

#Rotatable Bonds: 5

Polar Surface Area: 69.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.31

CX Basic pKa: 7.58

CX LogP: 5.02

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -2.11

References

1. Chen X, Yan Y, Zhang Z, Zhang F, Liu M, Du L, Zhang H, Shen X, Zhao D, Shi JB, Liu X..  (2021)  Discovery and In Vivo Anti-inflammatory Activity Evaluation of a Novel Non-peptidyl Non-covalent Cathepsin C Inhibitor.,  64  (16.0): [PMID:34374541] [10.1021/acs.jmedchem.1c00104]

Source

Source(1):

• Scientific Literature