1-((R)-3'-(2-((R)-3-cyclopropyl-7-fluoro-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)-2-oxoethyl)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-oxazolidine]-5-yl)-3-methylurea

ID: ALA5090239

Chembl Id: CHEMBL5090239

PubChem CID: 146205373

Max Phase: Preclinical

Molecular Formula: C27H27FN4O6

Molecular Weight: 522.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O

Standard InChI:  InChI=1S/C27H27FN4O6/c1-29-25(35)30-19-5-6-20-16(11-19)8-9-27(20)24(34)32(26(36)38-27)13-23(33)31-12-17-10-18(28)4-7-22(17)37-14-21(31)15-2-3-15/h4-7,10-11,15,21H,2-3,8-9,12-14H2,1H3,(H2,29,30,35)/t21-,27+/m0/s1

Standard InChI Key:  YXSUJYIAFJZLAJ-KDYSTLNUSA-N

Alternative Forms

1. Parent:

   

   ALA5090239

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 522.53

Molecular Weight (Monoisotopic): 522.1915

AlogP: 2.90

#Rotatable Bonds: 4

Polar Surface Area: 117.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.53

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.64

Np Likeness Score: -0.77

References

1. Ding H, Pei Y, Li Y, Xu W, Mei L, Hou Z, Guang Y, Cao L, Li P, Cao H, Bian J, Chen K, Luo C, Zhou B, Zhang T, Li Z, Yang Y..  (2021)  Design, synthesis and biological evaluation of a novel spiro oxazolidinedione as potent p300/CBP HAT inhibitor for the treatment of ovarian cancer.,  52  [PMID:34801827] [10.1016/j.bmc.2021.116512]

Source

Source(1):

• Scientific Literature