ID: ALA3277764

Max Phase: Preclinical

Molecular Formula: C13H22N2O6

Molecular Weight: 186.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)N[C@H]1CC[C@H]1N(C)C.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C9H18N2O2.C4H4O4/c1-4-13-9(12)10-7-5-6-8(7)11(2)3;5-3(6)1-2-4(7)8/h7-8H,4-6H2,1-3H3,(H,10,12);1-2H,(H,5,6)(H,7,8)/b;2-1-/t7-,8+;/m0./s1

Standard InChI Key:  FQTSMWSGRWMSBD-DHPIGYIJSA-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: 186.25

Molecular Weight (Monoisotopic): 186.1368

AlogP: 0.83

#Rotatable Bonds: 3

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.68

CX LogP: 0.71

CX LogD: -0.59

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.71

Np Likeness Score: -0.32

References

1. McCall JW, Ziegler JB..  (1977)  Antifilarial agents. 1,2-Cyclobutanediamines as analogues of diethylcarbamazine. Status of structure-activity relationships among diethylcarbamazine analogues.,  20  (10): [PMID:903919] [10.1021/jm00220a020]

Source

Source(1):

• Scientific Literature