ID: ALA5198325

Max Phase: Preclinical

Molecular Formula: C30H34Cl2FN5O4

Molecular Weight: 618.54

Representations

Canonical SMILES:  CC1(C)CCC2(CC1)N[C@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21

Standard InChI:  InChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23+,30-/m1/s1

Standard InChI Key:  RYAYYVTWKAOAJF-NHBWGSIBSA-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: 618.54

Molecular Weight (Monoisotopic): 617.1972

AlogP: 3.96

#Rotatable Bonds: 4

Polar Surface Area: 135.44

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.74

CX Basic pKa: 8.97

CX LogP: 3.31

CX LogD: 1.74

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.38

Np Likeness Score: 0.13

References

1. Wang S, Chen FE..  (2022)  Small-molecule MDM2 inhibitors in clinical trials for cancer therapy.,  236  [PMID:35429910] [10.1016/j.ejmech.2022.114334]

Source

Source(1):

• Scientific Literature