5-amino-3-methoxy-4-methyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide

ID: ALA4795177

Chembl Id: CHEMBL4795177

PubChem CID: 134263768

Max Phase: Preclinical

Molecular Formula: C17H16F3N7O2S

Molecular Weight: 439.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C

Standard InChI:  InChI=1S/C17H16F3N7O2S/c1-7-10-11(21)12(30-15(10)26-25-14(7)29-2)13(28)24-9-5-27(6-9)16-22-3-8(4-23-16)17(18,19)20/h3-4,9H,5-6,21H2,1-2H3,(H,24,28)

Standard InChI Key:  VILQHBIGBISKQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4795177

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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: 439.42

Molecular Weight (Monoisotopic): 439.1038

AlogP: 2.02

#Rotatable Bonds: 4

Polar Surface Area: 119.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.95

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.76

References

1. Engers DW,Melancon BJ,Gregro AR,Bertron JL,Bollinger SR,Felts AS,Konkol LC,Wood MR,Bollinger KA,Luscombe VB,Rodriguez AL,Jones CK,Bubser M,Yohn SE,Wood MW,Brandon NJ,Dugan ME,Niswender CM,Conn PJ,Bridges TM,Lindsley CW.  (2019)  VU6005806/AZN-00016130, an advanced M positive allosteric modulator (PAM) profiled as a potential preclinical development candidate.,  29  (14.0): [PMID:31113706] [10.1016/j.bmcl.2019.05.026]

Source

Source(1):

• Scientific Literature