(S)-1-(6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl)-3-(2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl)urea

ID: ALA3806155

PubChem CID: 102004312

Max Phase: Preclinical

Molecular Formula: C18H15ClF3N9O2

Molecular Weight: 481.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12

Standard InChI:  InChI=1S/C18H15ClF3N9O2/c1-9(33-2)15-12(8-23-14-6-13(19)29-30(14)15)28-17(32)27-10-5-11(18(20,21)22)16(24-7-10)31-25-3-4-26-31/h3-9H,1-2H3,(H2,27,28,32)/t9-/m0/s1

Standard InChI Key:  DQAMYCOSCKYKTB-VIFPVBQESA-N

Molfile:  

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  -12.7484    0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7388    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9735    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5101    3.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -3.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -4.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4 29  1  0
 29 30  1  1
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 31 32  1  0
  8 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3806155

   1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea

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: 481.83

Molecular Weight (Monoisotopic): 481.0989

AlogP: 3.73

#Rotatable Bonds: 5

Polar Surface Area: 124.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.71

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.79

References

1. Abdel-Magid AF..  (2016)  MALT1 Inhibitors May Potentially Treat Lymphomas and Autoimmune Disorders.,  7  (3): [PMID:26985302] [10.1021/acsmedchemlett.6b00015]

Source

Source(1):

• Scientific Literature