(R)-4-(N-((5-cyclohexylpyridin-2-yl)methyl)-1-(perfluorophenylsulfonyl)azetidine-2-carboxamido)-2-fluorobenzoic acid

ID: ALA4784885

PubChem CID: 151690749

Max Phase: Preclinical

Molecular Formula: C29H25F6N3O5S

Molecular Weight: 641.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F

Standard InChI:  InChI=1S/C29H25F6N3O5S/c30-20-12-18(8-9-19(20)29(40)41)37(14-17-7-6-16(13-36-17)15-4-2-1-3-5-15)28(39)21-10-11-38(21)44(42,43)27-25(34)23(32)22(31)24(33)26(27)35/h6-9,12-13,15,21H,1-5,10-11,14H2,(H,40,41)/t21-/m1/s1

Standard InChI Key:  RCMUOXFCDPVCSI-OAQYLSRUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4784885

   ---

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: 641.59

Molecular Weight (Monoisotopic): 641.1419

AlogP: 5.66

#Rotatable Bonds: 8

Polar Surface Area: 107.88

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.34

CX Basic pKa: 4.53

CX LogP: 3.93

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -1.12

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