ID: ALA4748253

Max Phase: Preclinical

Molecular Formula: C17H15Cl2N9O2

Molecular Weight: 448.27

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C17H15Cl2N9O2/c1-9(30-2)15-12(8-20-14-6-13(19)26-27(14)15)25-17(29)24-10-5-11(18)16(21-7-10)28-22-3-4-23-28/h3-9H,1-2H3,(H2,24,25,29)/t9-/m0/s1

Standard InChI Key:  GBIASRXDYFFUED-VIFPVBQESA-N

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

Properties

Molecular Weight: 448.27

Molecular Weight (Monoisotopic): 447.0726

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 124.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.70

CX Basic pKa:

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.87

References

1. Scott DA,Hatcher JM,Liu H,Fu M,Du G,Fontán L,Us I,Casalena G,Qiao Q,Wu H,Melnick A,Gray NS.  (2019)  Quinoline and thiazolopyridine allosteric inhibitors of MALT1.,  29  (14.0): [PMID:31129051] [10.1016/j.bmcl.2019.05.040]

2. Quancard J,Simic O,Pissot Soldermann C,Aichholz R,Blatter M,Renatus M,Erbel P,Melkko S,Endres R,Sorge M,Kieffer L,Wagner T,Beltz K,Mcsheehy P,Wartmann M,Régnier CH,Calzascia T,Radimerski T,Bigaud M,Weiss A,Bornancin F,Schlapbach A.  (2020)  Optimization of the In Vivo Potency of Pyrazolopyrimidine MALT1 Protease Inhibitors by Reducing Metabolism and Increasing Potency in Whole Blood.,  63  (23): [PMID:33216547] [10.1021/acs.jmedchem.0c01246]

Source

Source(1):

• Scientific Literature