ID: ALA2286434

Max Phase: Preclinical

Molecular Formula: C21H26N2O4

Molecular Weight: 370.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccccc1C(=O)N(NC(=O)c1ccc(OC)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C21H26N2O4/c1-6-27-18-10-8-7-9-17(18)20(25)23(21(2,3)4)22-19(24)15-11-13-16(26-5)14-12-15/h7-14H,6H2,1-5H3,(H,22,24)

Standard InChI Key:  HUWGTBXXQLWSOW-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: 370.45

Molecular Weight (Monoisotopic): 370.1893

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.99

CX Basic pKa:

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -0.87

References

1. Soin T, De Geyter E, Mosallanejad H, Iga M, Martín D, Ozaki S, Kitsuda S, Harada T, Miyagawa H, Stefanou D, Kotzia G, Efrose R, Labropoulou V, Geelen D, Iatrou K, Nakagawa Y, Janssen CR, Smagghe G, Swevers L..  (2010)  Assessment of species specificity of moulting accelerating compounds in Lepidoptera: comparison of activity between Bombyx mori and Spodoptera littoralis by in vitro reporter and in vivo toxicity assays.,  66  (5): [PMID:20069627] [10.1002/ps.1903]

Source

Source(1):

• Scientific Literature