ID: ALA1201318

Max Phase: Preclinical

Molecular Formula: C10H24N2O2

Molecular Weight: 204.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](CO)NCCN[C@H](CC)CO

Standard InChI:  InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m1/s1

Standard InChI Key:  AEUTYOVWOVBAKS-NXEZZACHSA-N

Molecule Features

Natural Product: Yes

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: 204.31

Molecular Weight (Monoisotopic): 204.1838

AlogP: -0.29

#Rotatable Bonds: 9

Polar Surface Area: 64.52

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.55

CX LogP: -0.06

CX LogD: -2.25

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.39

Np Likeness Score: 0.06

References

1. MMV Pathogen Box,  [10.6019/CHEMBL3637841]

2. Anna Ehmann. The Australian National University Dept Of Immunology Pathogen Box Compounds Screened,  [10.6019/CHEMBL3987221]

3. Sarink, M; Mykytyn, A; Tielens, A; van Hellemond, J. Naegleria gruberi Pathogen Box compounds screening,  [10.6019/CHEMBL4513101]

Source

Source(1):

• MMV Pathogen Box