ID: ALA4741002

Max Phase: Preclinical

Molecular Formula: C56H74N10O7

Molecular Weight: 999.27

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc6ccccc6)CC5)cc4OC)nc32)c1

Standard InChI:  InChI=1S/C56H74N10O7/c1-6-49(67)60-41-22-19-23-43(35-41)66-51(69)33-39(4)44-37-59-56(63-53(44)66)62-46-26-25-42(36-48(46)73-5)64-28-30-65(31-29-64)50(68)24-17-12-10-8-7-9-11-13-18-27-58-54(71)47(32-38(2)3)61-55(72)52(70)45(57)34-40-20-15-14-16-21-40/h6,14-16,19-23,25-26,33,35-38,45,47,52,70H,1,7-13,17-18,24,27-32,34,57H2,2-5H3,(H,58,71)(H,60,67)(H,61,72)(H,59,62,63)/t45-,47+,52+/m1/s1

Standard InChI Key:  DOEISPNISSZUOZ-KTBSTWIUSA-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: 999.27

Molecular Weight (Monoisotopic): 998.5742

AlogP: 7.09

#Rotatable Bonds: 27

Polar Surface Area: 226.14

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.32

CX Basic pKa: 8.35

CX LogP: 7.59

CX LogD: 6.60

Aromatic Rings: 5

Heavy Atoms: 73

QED Weighted: 0.02

Np Likeness Score: -0.74

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