ID: ALA74499

Max Phase: Preclinical

Molecular Formula: C16H29N

Molecular Weight: 235.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C2CC[C@]1(C)CN(C1CCCCC1)C2

Standard InChI:  InChI=1S/C16H29N/c1-15(2)13-9-10-16(15,3)12-17(11-13)14-7-5-4-6-8-14/h13-14H,4-12H2,1-3H3/t13?,16-/m1/s1

Standard InChI Key:  GUXJMJUVMZUTSI-FQNRMIAFSA-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: 235.41

Molecular Weight (Monoisotopic): 235.2300

AlogP: 4.08

#Rotatable Bonds: 1

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.17

CX LogP: 4.07

CX LogD: 0.76

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: 0.73

References

1. Yamashita A, Takahashi N, Mochizuki D, Tsujita R, Yamada S, Kawakubo H, Suzuki Y, Watanabe H.  (1997)  An aromatic moiety is not essential for pharmacophore binding to sigma binding sites: Synthesis of N-alkylazacycloheptane derivatives as potent sigma ligands,  7  (17): [10.1016/S0960-894X(97)00417-4]

Source

Source(1):

• Scientific Literature