(R)-4-(1-(perfluorophenylsulfonyl)-N-(4-(tetrahydro-2H-pyran-4-yl)benzyl)azetidine-2-carboxamido)benzoic acid

ID: ALA4783679

PubChem CID: 135241277

Max Phase: Preclinical

Molecular Formula: C29H25F5N2O6S

Molecular Weight: 624.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1

Standard InChI:  InChI=1S/C29H25F5N2O6S/c30-22-23(31)25(33)27(26(34)24(22)32)43(40,41)36-12-9-21(36)28(37)35(20-7-5-19(6-8-20)29(38)39)15-16-1-3-17(4-2-16)18-10-13-42-14-11-18/h1-8,18,21H,9-15H2,(H,38,39)/t21-/m1/s1

Standard InChI Key:  XBWDNTKFQRRQJL-OAQYLSRUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4783679

   ---

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: 624.58

Molecular Weight (Monoisotopic): 624.1353

AlogP: 4.97

#Rotatable Bonds: 8

Polar Surface Area: 104.22

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.14

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.04

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