ID: ALA4795612

Max Phase: Preclinical

Molecular Formula: C55H68FN13O5S

Molecular Weight: 1042.30

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCN2CCN(c3ccc(Nc4cc5c(N6CCC(CO)CC6)nc(Nc6ccc(F)cc6)nc5cn4)nc3)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C55H68FN13O5S/c1-35-49(75-34-60-35)38-10-8-36(9-11-38)29-59-52(73)45-27-42(71)32-69(45)53(74)50(55(2,3)4)64-48(72)7-5-6-20-66-23-25-67(26-24-66)41-16-17-46(57-30-41)63-47-28-43-44(31-58-47)62-54(61-40-14-12-39(56)13-15-40)65-51(43)68-21-18-37(33-70)19-22-68/h8-17,28,30-31,34,37,42,45,50,70-71H,5-7,18-27,29,32-33H2,1-4H3,(H,59,73)(H,64,72)(H,57,58,63)(H,61,62,65)/t42-,45+,50-/m1/s1

Standard InChI Key:  DBOZEYKAOPNYFQ-YPPXMBQWSA-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: 1042.30

Molecular Weight (Monoisotopic): 1041.5171

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Zhang H,Zhao HY,Xi XX,Liu YJ,Xin M,Mao S,Zhang JJ,Lu AX,Zhang SQ.  (2020)  Discovery of potent epidermal growth factor receptor (EGFR) degraders by proteolysis targeting chimera (PROTAC).,  189  [PMID:31951960] [10.1016/j.ejmech.2020.112061]

Source

Source(1):

• Scientific Literature