ID: ALA4858431

Max Phase: Preclinical

Molecular Formula: C45H45ClF3N5O7

Molecular Weight: 860.33

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C45H45ClF3N5O7/c1-5-61-44(60)39-37(29-17-16-27(46)22-33(29)50-39)40(42(58)52-45(2,3)4)54(23-25-20-31(47)38(49)32(48)21-25)36(56)15-10-8-6-7-9-12-26-13-11-14-28-30(26)24-53(43(28)59)34-18-19-35(55)51-41(34)57/h11,13-14,16-17,20-22,34,40,50H,5-8,10,15,18-19,23-24H2,1-4H3,(H,52,58)(H,51,55,57)

Standard InChI Key:  PWKVSHYUQVVESP-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: 860.33

Molecular Weight (Monoisotopic): 859.2960

AlogP: 7.16

#Rotatable Bonds: 13

Polar Surface Area: 157.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.31

CX Basic pKa:

CX LogP: 6.67

CX LogD: 6.67

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.04

Np Likeness Score: -0.81

References

1. Wang B, Liu J, Tandon I, Wu S, Teng P, Liao J, Tang W..  (2021)  Development of MDM2 degraders based on ligands derived from Ugi reactions: Lessons and discoveries.,  219  [PMID:33862513] [10.1016/j.ejmech.2021.113425]

Source

Source(1):

• Scientific Literature