(S)-1-(2-((S)-7-Fluoro-3-(trifluoromethyl)-2,3-dihydrobenzo[f]-[1,4]oxazepin-4(5H)-yl)-2-oxoethyl)-5'-(1-methyl-1H-pyrazol-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione

ID: ALA4587968

Chembl Id: CHEMBL4587968

PubChem CID: 146205579

Max Phase: Preclinical

Molecular Formula: C27H23F4N5O4

Molecular Weight: 557.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1

Standard InChI:  InChI=1S/C27H23F4N5O4/c1-34-11-18(10-32-34)15-2-4-20-16(8-15)6-7-26(20)24(38)36(25(39)33-26)13-23(37)35-12-17-9-19(28)3-5-21(17)40-14-22(35)27(29,30)31/h2-5,8-11,22H,6-7,12-14H2,1H3,(H,33,39)/t22-,26-/m0/s1

Standard InChI Key:  VDEZYUOBIXKTHI-NVQXNPDNSA-N

Alternative Forms

1. Parent:

   

   ALA4587968

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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: 557.50

Molecular Weight (Monoisotopic): 557.1686

AlogP: 3.27

#Rotatable Bonds: 3

Polar Surface Area: 96.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.99

CX Basic pKa: 1.82

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: -1.46

References

1. Yang Y, Zhang R, Li Z, Mei L, Wan S, Ding H, Chen Z, Xing J, Feng H, Han J, Jiang H, Zheng M, Luo C, Zhou B..  (2020)  Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors.,  63  (3): [PMID:31910017] [10.1021/acs.jmedchem.9b01721]

Source

Source(1):

• Scientific Literature