ID: ALA5086435

Max Phase: Preclinical

Molecular Formula: C38H48N10O2

Molecular Weight: 676.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1

Standard InChI:  InChI=1S/C38H48N10O2/c1-6-25-9-8-10-26(7-2)34(25)41-37(49)31-24-32(46(4)44-31)35-29-13-16-39-36(29)43-38(42-35)40-30-12-11-28(23-33(30)50-5)47-17-14-27(15-18-47)48-21-19-45(3)20-22-48/h8-13,16,23-24,27H,6-7,14-15,17-22H2,1-5H3,(H,41,49)(H2,39,40,42,43)

Standard InChI Key:  BVULRVFXKSTHHA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 676.87

Molecular Weight (Monoisotopic): 676.3962

AlogP: 5.70

#Rotatable Bonds: 10

Polar Surface Area: 119.47

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.45

CX Basic pKa: 8.48

CX LogP: 6.23

CX LogD: 5.07

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -1.35

References

1. Elsner J, Cashion D, Robinson D, Bahmanyar S, Tehrani L, Fultz KE, Narla RK, Peng X, Tran T, Apuy J, LeBrun L, Leftheris K, Boylan JF, Zhu D, Riggs JR..  (2021)  Structure-Guided Optimization Provides a Series of TTK Protein Inhibitors with Potent Antitumor Activity.,  64  (17.0): [PMID:34459599] [10.1021/acs.jmedchem.1c00635]

Source

Source(1):

• Scientific Literature