ID: ALA5198527

Max Phase: Preclinical

Molecular Formula: C32H37F3N10O3

Molecular Weight: 666.71

Representations

Canonical SMILES:  Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(NC5CCOCC5)ncc4C(F)(F)F)cc3)CC2)c1C

Standard InChI:  InChI=1S/C32H37F3N10O3/c1-19-20(2)28(43-42-27(19)26-8-13-37-44(26)3)45-14-9-22(10-15-45)40-31(46)39-21-4-6-24(7-5-21)48-29-25(32(33,34)35)18-36-30(41-29)38-23-11-16-47-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,36,38,41)(H2,39,40,46)

Standard InChI Key:  MQWIJXYSCRSEOB-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: 666.71

Molecular Weight (Monoisotopic): 666.3002

AlogP: 5.48

#Rotatable Bonds: 8

Polar Surface Area: 144.24

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.86

CX Basic pKa: 5.37

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.22

Np Likeness Score: -1.53

References

1. Zhang JJ, Zhang W, Zhang L, Hu M, Xu QJ, Xu Y..  (2022)  Design, synthesis and biological evaluation of novel 4-aminopiperidine derivatives as SMO/ERK dual inhibitors.,  74  [PMID:36270113] [10.1016/j.bmc.2022.117051]

Source

Source(1):

• Scientific Literature