2-methyl-1-((13S)-32-methyl-5,5-dioxido-5-thia-4-aza-1(1,3)-piperazina-3(1,3)-benzenacyclodecaphane-14-yl)propan-1-one

ID: ALA5280788

Chembl Id: CHEMBL5280788

Max Phase: Preclinical

Molecular Formula: C21H33N3O3S

Molecular Weight: 407.58

Names and Identifiers

Canonical SMILES:  Cc1c2cccc1NS(=O)(=O)CCCCC[C@H]1CN(CCN1C(=O)C(C)C)C2

Standard InChI:  InChI=1S/C21H33N3O3S/c1-16(2)21(25)24-12-11-23-14-18-8-7-10-20(17(18)3)22-28(26,27)13-6-4-5-9-19(24)15-23/h7-8,10,16,19,22H,4-6,9,11-15H2,1-3H3/t19-/m0/s1

Standard InChI Key:  GMUUZFVHYAPQEI-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA5280788

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.58

Molecular Weight (Monoisotopic): 407.2243

AlogP: 2.98

#Rotatable Bonds: 1

Polar Surface Area: 69.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.31

CX Basic pKa: 6.81

CX LogP: 2.63

CX LogD: 2.52

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -0.52

References

1. Schnute ME, Trujillo JI, Lee KL, Unwalla R, Vajdos FF, Kauppi B, Nuhant P, Flick AC, Crouse KK, Zhao Y, Samuel A, Lombardo V, Taylor AP, Brault AL, Knafels JD, Vazquez ML, Berstein G..  (2023)  Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists.,  14  (2.0): [PMID:36793423] [10.1021/acsmedchemlett.2c00500]

Source

Source(1):

• Scientific Literature