ID: ALA4565830

Max Phase: Preclinical

Molecular Formula: C10H17N5

Molecular Weight: 207.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CNc1cc(N2CCCCC2)nc(N)n1

Standard InChI:  InChI=1S/C10H17N5/c1-12-8-7-9(14-10(11)13-8)15-5-3-2-4-6-15/h7H,2-6H2,1H3,(H3,11,12,13,14)

Standard InChI Key:  WOSMHMANFDUDQJ-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: 207.28

Molecular Weight (Monoisotopic): 207.1484

AlogP: 1.09

#Rotatable Bonds: 2

Polar Surface Area: 67.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.05

CX LogP: 1.52

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.76

Np Likeness Score: -1.68

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