ID: ALA133987

Max Phase: Preclinical

Molecular Formula: C9H18N6O3

Molecular Weight: 258.28

Molecule Type: Small molecule

Representations

Synonyms (1): Trimelamol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CN(CO)c1nc(N(C)CO)nc(N(C)CO)n1

Standard InChI:  InChI=1S/C9H18N6O3/c1-13(4-16)7-10-8(14(2)5-17)12-9(11-7)15(3)6-18/h16-18H,4-6H2,1-3H3

Standard InChI Key:  MHVFYGIQJNFWGQ-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: 258.28

Molecular Weight (Monoisotopic): 258.1440

AlogP: -1.97

#Rotatable Bonds: 6

Polar Surface Area: 109.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.22

CX Basic pKa: 7.90

CX LogP: 0.48

CX LogD: -0.13

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.50

Np Likeness Score: -0.35

References

1. Jarman M, Coley HM, Judson IR, Thornton TJ, Wilman DE, Abel G, Rutty CJ..  (1993)  Synthesis and cytotoxicity of potential tumor-inhibitory analogues of trimelamol (2,4,6-tris[(hydroxymethyl)methylamino]-1,3,5-triazine) having electron-withdrawing groups in place of methyl.,  36  (26): [PMID:8277501] [10.1021/jm00078a008]

2. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays