ID: ALA4848477

Max Phase: Preclinical

Molecular Formula: C37H40F4N6O4

Molecular Weight: 708.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNCCCNC(=O)OC(C)(C)C)nn(-c3ccccc3)c21

Standard InChI:  InChI=1S/C37H40F4N6O4/c1-5-46-33-30(28(45-47(33)27-13-7-6-8-14-27)22-42-19-10-20-43-35(50)51-36(2,3)4)29(23-15-17-26(38)18-16-23)31(34(46)49)44-32(48)24-11-9-12-25(21-24)37(39,40)41/h6-9,11-18,21,29,31,42H,5,10,19-20,22H2,1-4H3,(H,43,50)(H,44,48)/t29-,31-/m0/s1

Standard InChI Key:  KPYJLJCMKNJHLQ-SMCANUKXSA-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: 708.76

Molecular Weight (Monoisotopic): 708.3047

AlogP: 6.33

#Rotatable Bonds: 11

Polar Surface Area: 117.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.33

CX Basic pKa: 7.55

CX LogP: 5.52

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: -1.18

References

1. Kim HS, Hammill JT, Scott DC, Chen Y, Rice AL, Pistel W, Singh B, Schulman BA, Guy RK..  (2021)  Improvement of Oral Bioavailability of Pyrazolo-Pyridone Inhibitors of the Interaction of DCN1/2 and UBE2M.,  64  (9.0): [PMID:33945681] [10.1021/acs.jmedchem.1c00035]

Source

Source(1):

• Scientific Literature