ID: ALA331440

Max Phase: Preclinical

Molecular Formula: C17H22N6

Molecular Weight: 310.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(NC2Cc3ccccc3C2)nc(N2CCCCC2)n1

Standard InChI:  InChI=1S/C17H22N6/c18-15-20-16(22-17(21-15)23-8-4-1-5-9-23)19-14-10-12-6-2-3-7-13(12)11-14/h2-3,6-7,14H,1,4-5,8-11H2,(H3,18,19,20,21,22)

Standard InChI Key:  PSRGELFOTQPLFO-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: 310.41

Molecular Weight (Monoisotopic): 310.1906

AlogP: 2.02

#Rotatable Bonds: 3

Polar Surface Area: 79.96

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.02

CX LogP: 3.61

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -1.20

References

1. Erlanson DA, McDowell RS, O'Brien T..  (2004)  Fragment-based drug discovery.,  47  (14): [PMID:15214773] [10.1021/jm040031v]

2. Hajduk PJ, Dinges J, Schkeryantz JM, Janowick D, Kaminski M, Tufano M, Augeri DJ, Petros A, Nienaber V, Zhong P, Hammond R, Coen M, Beutel B, Katz L, Fesik SW..  (1999)  Novel inhibitors of Erm methyltransferases from NMR and parallel synthesis.,  42  (19): [PMID:10508434] [10.1021/jm990293a]

3. Hanessian S, Sgarbi PW..  (2000)  Design and synthesis of mimics of S-adenosyl-L-homocysteine as potential inhibitors of erythromycin methyltransferases.,  10  (5): [PMID:10743942] [10.1016/s0960-894x(00)00021-4]

Source

Source(1):

• Scientific Literature