(R)-4-(N-(4-cyclohexylbenzyl)-1-(perfluorophenylsulfonyl)azetidine-2-carboxamido)-3-fluorobenzoic acid

ID: ALA4760561

Chembl Id: CHEMBL4760561

PubChem CID: 135257650

Max Phase: Preclinical

Molecular Formula: C30H26F6N2O5S

Molecular Weight: 640.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(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/C30H26F6N2O5S/c31-20-14-19(30(40)41)10-11-21(20)37(15-16-6-8-18(9-7-16)17-4-2-1-3-5-17)29(39)22-12-13-38(22)44(42,43)28-26(35)24(33)23(32)25(34)27(28)36/h6-11,14,17,22H,1-5,12-13,15H2,(H,40,41)/t22-/m1/s1

Standard InChI Key:  KJBQAYDICLLOHW-JOCHJYFZSA-N

Alternative Forms

1. Parent:

   

   ALA4760561

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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: 640.60

Molecular Weight (Monoisotopic): 640.1467

AlogP: 6.26

#Rotatable Bonds: 8

Polar Surface Area: 94.99

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.85

CX Basic pKa: ┄

CX LogP: 6.26

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -1.07

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