ID: ALA4763963

Max Phase: Preclinical

Molecular Formula: C53H58N10O9

Molecular Weight: 979.11

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCCCCCCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4OC)nc32)c1

Standard InChI:  InChI=1S/C53H58N10O9/c1-4-43(64)55-34-15-13-16-36(30-34)62-47(68)29-33(2)38-32-54-53(59-49(38)62)57-39-22-21-35(31-42(39)72-3)60-25-27-61(28-26-60)46(67)20-12-10-8-6-5-7-9-11-19-44(65)56-40-18-14-17-37-48(40)52(71)63(51(37)70)41-23-24-45(66)58-50(41)69/h4,13-18,21-22,29-32,41H,1,5-12,19-20,23-28H2,2-3H3,(H,55,64)(H,56,65)(H,54,57,59)(H,58,66,69)

Standard InChI Key:  JYBLMIXCGVMISV-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: 979.11

Molecular Weight (Monoisotopic): 978.4388

AlogP: 6.56

#Rotatable Bonds: 20

Polar Surface Area: 234.34

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.57

CX Basic pKa: 3.29

CX LogP: 6.73

CX LogD: 6.73

Aromatic Rings: 5

Heavy Atoms: 72

QED Weighted: 0.04

Np Likeness Score: -0.97

References

1. Zhang X,Xu F,Tong L,Zhang T,Xie H,Lu X,Ren X,Ding K.  (2020)  Design and synthesis of selective degraders of EGFR mutant.,  192  [PMID:32171162] [10.1016/j.ejmech.2020.112199]

Source

Source(1):

• Scientific Literature