ID: ALA5193213

Max Phase: Preclinical

Molecular Formula: C32H40N10O3

Molecular Weight: 612.74

Representations

Canonical SMILES:  Cc1cnc(NC2CCOCC2)nc1Oc1ccc(NC(=O)NC2CCN(c3nnc(-c4ccnn4C)c(C)c3C)CC2)cc1

Standard InChI:  InChI=1S/C32H40N10O3/c1-20-19-33-31(35-25-12-17-44-18-13-25)38-30(20)45-26-7-5-23(6-8-26)36-32(43)37-24-10-15-42(16-11-24)29-22(3)21(2)28(39-40-29)27-9-14-34-41(27)4/h5-9,14,19,24-25H,10-13,15-18H2,1-4H3,(H,33,35,38)(H2,36,37,43)

Standard InChI Key:  QKIRTBZHSZSQET-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: 612.74

Molecular Weight (Monoisotopic): 612.3285

AlogP: 4.77

#Rotatable Bonds: 8

Polar Surface Area: 144.24

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.95

CX Basic pKa: 5.53

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.25

Np Likeness Score: -1.51

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