ID: ALA2272042

Max Phase: Preclinical

Molecular Formula: C27H39NO5

Molecular Weight: 457.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(OC(=O)CC(C)(C)C)C2=O)c(C)c1

Standard InChI:  InChI=1S/C27H39NO5/c1-16-12-17(2)21(18(3)13-16)22-23(32-19(29)14-25(4,5)6)27(10,11)28(24(22)31)33-20(30)15-26(7,8)9/h12-13H,14-15H2,1-11H3

Standard InChI Key:  BJVJRUWULNPKAE-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: 457.61

Molecular Weight (Monoisotopic): 457.2828

AlogP: 5.82

#Rotatable Bonds: 5

Polar Surface Area: 72.91

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: 0.03

References

1. Ito M, Okui H, Nakagawa H, Mio S, Kinoshita A, Obayashi T, Miura T, Nagai J, Yokoi S, Ichinose R, Tanaka K, Kodama S, Iwasaki T, Miyake T, Takashio M, Iwabuchi J..  (2002)  Synthesis and insecticidal activity of N-oxydihydropyrroles: 4-hydroxy-3-mesityl-5,5-dimethyl derivatives with various substituents at the 1-position.,  66  (11): [PMID:12506980] [10.1271/bbb.66.2406]

Source

Source(1):

• Scientific Literature