ID: ALA5199720

Max Phase: Preclinical

Molecular Formula: C17H21ClN4O3S2

Molecular Weight: 428.97

Representations

Canonical SMILES:  Cc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(=O)N2CCN(C)CC2)s1

Standard InChI:  InChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-11-13(26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)

Standard InChI Key:  SNNOQQLUFSIPLF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 428.97

Molecular Weight (Monoisotopic): 428.0744

AlogP: 2.22

#Rotatable Bonds: 5

Polar Surface Area: 82.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.54

CX Basic pKa: 7.16

CX LogP: 1.55

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.79

Np Likeness Score: -2.26

References

1. Zhang C, Xu M, He C, Zhuo J, Burns DM, Qian DQ, Lin Q, Li YL, Chen L, Shi E, Agrios C, Weng L, Sharief V, Jalluri R, Li Y, Scherle P, Diamond S, Hunter D, Covington M, Marando C, Wynn R, Katiyar K, Contel N, Vaddi K, Yeleswaram S, Hollis G, Huber R, Friedman S, Metcalf B, Yao W..  (2022)  Discovery of 1'-(1-phenylcyclopropane-carbonyl)-3H-spiro[isobenzofuran-1,3'-pyrrolidin]-3-one as a novel steroid mimetic scaffold for the potent and tissue-specific inhibition of 11β-HSD1 using a scaffold-hopping approach.,  69  [PMID:35537608] [10.1016/j.bmcl.2022.128782]

Source

Source(1):

• Scientific Literature