ID: ALA4565569

Max Phase: Preclinical

Molecular Formula: C13H9Cl2N3

Molecular Weight: 278.14

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc2c(-c3cccc(Cl)c3Cl)cccc2[nH]1

Standard InChI:  InChI=1S/C13H9Cl2N3/c14-9-5-1-3-7(11(9)15)8-4-2-6-10-12(8)18-13(16)17-10/h1-6H,(H3,16,17,18)

Standard InChI Key:  WUFMSEKSVOGWSM-UHFFFAOYSA-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: 278.14

Molecular Weight (Monoisotopic): 277.0174

AlogP: 4.12

#Rotatable Bonds: 1

Polar Surface Area: 54.70

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.41

CX Basic pKa: 7.74

CX LogP: 3.97

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -0.66

References

1. Farand J, Kropf JE, Blomgren P, Xu J, Schmitt AC, Newby ZE, Wang T, Murakami E, Barauskas O, Sudhamsu J, Feng JY, Niedziela-Majka A, Schultz BE, Schwartz K, Viatchenko-Karpinski S, Kornyeyev D, Kashishian A, Fan P, Chen X, Lansdon EB, Ports MO, Currie KS, Watkins WJ, Notte GT..  (2020)  Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.,  11  (3): [PMID:32184970] [10.1021/acsmedchemlett.9b00420]

Source

Source(1):

• Scientific Literature