ID: ALA4570574

Max Phase: Preclinical

Molecular Formula: C53H55Cl2N7O7

Molecular Weight: 972.97

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cc(C(C)(C)C)ccc1C1=N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=O)CNC(=O)CCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C53H55Cl2N7O7/c1-5-69-43-30-36(53(2,3)4)18-23-40(43)49-58-47(34-14-19-37(54)20-15-34)48(35-16-21-38(55)22-17-35)62(49)52(68)60-28-26-59(27-29-60)46(65)31-56-44(63)13-8-6-7-10-33-11-9-12-39-41(33)32-61(51(39)67)42-24-25-45(64)57-50(42)66/h9,11-12,14-23,30,42,47-48H,5-6,8,13,24-29,31-32H2,1-4H3,(H,56,63)(H,57,64,66)/t42?,47-,48+/m1/s1

Standard InChI Key:  MRDNCCKFZSDMNU-WFFJVVBASA-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: 972.97

Molecular Weight (Monoisotopic): 971.3540

AlogP: 7.60

#Rotatable Bonds: 11

Polar Surface Area: 161.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.55

CX Basic pKa: 3.84

CX LogP: 7.05

CX LogD: 7.05

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.09

Np Likeness Score: -0.31

References

1. Wang B, Wu S, Liu J, Yang K, Xie H, Tang W..  (2019)  Development of selective small molecule MDM2 degraders based on nutlin.,  176  [PMID:31128449] [10.1016/j.ejmech.2019.05.046]

Source

Source(1):

• Scientific Literature