ID: ALA5209448

Max Phase: Preclinical

Molecular Formula: C25H31N3O2

Molecular Weight: 405.54

Representations

Canonical SMILES:  O=C1N(C2CCCCC2)CC[C@]12C[C@@H](O)CN2Cc1ccc(-c2ccncc2)cc1

Standard InChI:  InChI=1S/C25H31N3O2/c29-23-16-25(12-15-28(24(25)30)22-4-2-1-3-5-22)27(18-23)17-19-6-8-20(9-7-19)21-10-13-26-14-11-21/h6-11,13-14,22-23,29H,1-5,12,15-18H2/t23-,25+/m1/s1

Standard InChI Key:  HBPDGHDLZZGMSQ-NOZRDPDXSA-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: 405.54

Molecular Weight (Monoisotopic): 405.2416

AlogP: 3.62

#Rotatable Bonds: 4

Polar Surface Area: 56.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.78

CX LogP: 2.70

CX LogD: 2.16

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.84

Np Likeness Score: -0.23

References

1. Burns DM, He C, Li YL, Zhuo J, Qian DQ, Chen L, Jalluri R, Diamond S, Covington MB, Li Y, Wynn R, Scherle P, Yeleswaram S, Hollis G, Friedman S, Metcalf B, Yao W..  (2022)  Discovery of a novel 2-spiroproline steroid mimetic scaffold for the potent inhibition of 11β-HSD1.,  73  [PMID:35835377] [10.1016/j.bmcl.2022.128884]

Source

Source(1):

• Scientific Literature