ID: ALA4570428

Max Phase: Preclinical

Molecular Formula: C12H8Cl2N4

Molecular Weight: 279.13

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc2cccc(-c3cccc(Cl)c3Cl)n2n1

Standard InChI:  InChI=1S/C12H8Cl2N4/c13-8-4-1-3-7(11(8)14)9-5-2-6-10-16-12(15)17-18(9)10/h1-6H,(H2,15,17)

Standard InChI Key:  JFVBFJXXXHHBSP-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: 279.13

Molecular Weight (Monoisotopic): 278.0126

AlogP: 3.29

#Rotatable Bonds: 1

Polar Surface Area: 56.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.67

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -1.73

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