ID: ALA342147

Max Phase: Preclinical

Molecular Formula: C19H25N3O2

Molecular Weight: 327.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3ccc4c(c23)N1[C@@H](C)C4

Standard InChI:  InChI=1S/C19H25N3O2/c1-10(2)17-19(24)21-14(9-23)7-13-8-20-15-5-4-12-6-11(3)22(17)18(12)16(13)15/h4-5,8,10-11,14,17,20,23H,6-7,9H2,1-3H3,(H,21,24)/t11-,14-,17-/m0/s1

Standard InChI Key:  UOMCSRBKXRPHBD-YLVFBTJISA-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: 327.43

Molecular Weight (Monoisotopic): 327.1947

AlogP: 1.98

#Rotatable Bonds: 2

Polar Surface Area: 68.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.06

CX Basic pKa:

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 1.15

References

1. Irie K, Koizumi F, Iwata Y, Ishii T, Yanai Y, Nakamura Y, Ohigashi H, Wender PA.  (1995)  Synthesis and biological activities of new conformationally fixed analogues of ()-indolactam-V, the core structure of tumor-promoting teleocidins,  5  (5): [10.1016/0960-894X(95)00047-W]

Source

Source(1):

• Scientific Literature