ID: ALA4094252

Max Phase: Preclinical

Molecular Formula: C20H21N5O2

Molecular Weight: 363.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1COC1)c1cc2c(N3CCCC3c3ccccn3)ccnc2[nH]1

Standard InChI:  InChI=1S/C20H21N5O2/c26-20(23-13-11-27-12-13)16-10-14-17(6-8-22-19(14)24-16)25-9-3-5-18(25)15-4-1-2-7-21-15/h1-2,4,6-8,10,13,18H,3,5,9,11-12H2,(H,22,24)(H,23,26)

Standard InChI Key:  JHSXSAMKAGPNIF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 363.42

Molecular Weight (Monoisotopic): 363.1695

AlogP: 2.43

#Rotatable Bonds: 4

Polar Surface Area: 83.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 6.10

CX LogP: 1.37

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.87

References

1. Rahm F, Viklund J, Trésaugues L, Ellermann M, Giese A, Ericsson U, Forsblom R, Ginman T, Günther J, Hallberg K, Lindström J, Persson LB, Silvander C, Talagas A, Díaz-Sáez L, Fedorov O, Huber KVM, Panagakou I, Siejka P, Gorjánácz M, Bauser M, Andersson M..  (2018)  Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.,  61  (6): [PMID:29485874] [10.1021/acs.jmedchem.7b01884]

Source

Source(1):

• Scientific Literature