ID: ALA2375835

Max Phase: Preclinical

Molecular Formula: C28H26BrNO4

Molecular Weight: 520.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C2[C@H]3OC(=O)C4(C[C@@H](c5ccc(Br)cc5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O

Standard InChI:  InChI=1S/C28H26BrNO4/c1-17-23(31)13-15-27(2)14-12-21-25(24(17)27)33-26(32)28(21)16-22(18-8-10-19(29)11-9-18)30(34-28)20-6-4-3-5-7-20/h3-11,13,15,21-22,25H,12,14,16H2,1-2H3/t21-,22+,25+,27+,28?/m1/s1

Standard InChI Key:  AODICUCFAVBLJG-RDCCRBAQSA-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: 520.42

Molecular Weight (Monoisotopic): 519.1045

AlogP: 5.87

#Rotatable Bonds: 2

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: 1.11

References

1. Khazir J, Singh PP, Reddy DM, Hyder I, Shafi S, Sawant SD, Chashoo G, Mahajan A, Alam MS, Saxena AK, Arvinda S, Gupta BD, Kumar HM..  (2013)  Synthesis and anticancer activity of novel spiro-isoxazoline and spiro-isoxazolidine derivatives of α-santonin.,  63  [PMID:23501113] [10.1016/j.ejmech.2013.01.003]

Source

Source(1):

• Scientific Literature