(R)-methyl 4-(N-(4-cyclohexylbenzyl)-1-(perfluorophenylsulfonyl)azetidine-2-carboxamido)-3-fluorobenzoate

ID: ALA4758309

Chembl Id: CHEMBL4758309

PubChem CID: 147168871

Max Phase: Preclinical

Molecular Formula: C31H28F6N2O5S

Molecular Weight: 654.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1

Standard InChI:  InChI=1S/C31H28F6N2O5S/c1-44-31(41)20-11-12-22(21(32)15-20)38(16-17-7-9-19(10-8-17)18-5-3-2-4-6-18)30(40)23-13-14-39(23)45(42,43)29-27(36)25(34)24(33)26(35)28(29)37/h7-12,15,18,23H,2-6,13-14,16H2,1H3/t23-/m1/s1

Standard InChI Key:  BXIILUZVZWPGIM-HSZRJFAPSA-N

Alternative Forms

1. Parent:

   

   ALA4758309

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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: 654.63

Molecular Weight (Monoisotopic): 654.1623

AlogP: 6.35

#Rotatable Bonds: 8

Polar Surface Area: 83.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.85

CX Basic pKa: ┄

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: -1.11

References

1. Brotherton-Pleiss C,Yue P,Zhu Y,Nakamura K,Chen W,Fu W,Kubota C,Chen J,Alonso-Valenteen F,Mikhael S,Medina-Kauwe L,Tius MA,Lopez-Tapia F,Turkson J.  (2021)  Discovery of Novel Azetidine Amides as Potent Small-Molecule STAT3 Inhibitors.,  64  (1.0): [PMID:33352047] [10.1021/acs.jmedchem.0c01705]

Source

Source(1):

• Scientific Literature