ID: ALA3291350

Max Phase: Preclinical

Molecular Formula: C18H21IN2O

Molecular Weight: 408.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c2c(c(=O)n1-c1cccc(I)c1)[C@H]1CC[C@]2(C)C1(C)C

Standard InChI:  InChI=1S/C18H21IN2O/c1-17(2)13-8-9-18(17,3)15-14(13)16(22)21(20(15)4)12-7-5-6-11(19)10-12/h5-7,10,13H,8-9H2,1-4H3/t13-,18+/m1/s1

Standard InChI Key:  NOPGMCGZGOFYEM-ACJLOTCBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 408.28

Molecular Weight (Monoisotopic): 408.0699

AlogP: 3.96

#Rotatable Bonds: 1

Polar Surface Area: 26.93

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -0.04

References

1. Gillespie P, Pietranico-Cole S, Myers M, Bilotta JA, Conde-Knape K, Fotouhi N, Goodnow RA, Guertin KR, Hamilton MM, Haynes NE, Liu B, Qi L, Ren Y, Scott NR, So SS, Spence C, Taub R, Thakkar K, Tilley JW, Zwingelstein C..  (2014)  Discovery of camphor-derived pyrazolones as 11β-hydroxysteroid dehydrogenase type 1 inhibitors.,  24  (12): [PMID:24815509] [10.1016/j.bmcl.2014.04.049]

Source

Source(1):

• Scientific Literature