ID: ALA5274043

Max Phase: Preclinical

Molecular Formula: C59H68N10O12

Molecular Weight: 1109.25

Representations

Canonical SMILES:  COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C/c5ccc(OCCOCCOCCOCC(=O)NCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1

Standard InChI:  InChI=1S/C59H68N10O12/c1-39-34-67(46-16-13-44(14-17-46)57(73)62-53-31-45(64-65-53)15-10-42-29-48(76-3)32-49(30-42)77-4)35-40(2)68(39)37-55(71)66-61-33-41-11-18-47(19-12-41)81-28-27-79-24-23-78-25-26-80-38-56(72)60-22-6-8-43-7-5-9-50-51(43)36-69(59(50)75)52-20-21-54(70)63-58(52)74/h5,7,9,11-14,16-19,29-33,39-40,52H,10,15,20-28,34-38H2,1-4H3,(H,60,72)(H,66,71)(H,63,70,74)(H2,62,64,65,73)/b61-33+/t39-,40+,52?

Standard InChI Key:  KMAFXIYXYAOFFN-JIFLKELTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1109.25

Molecular Weight (Monoisotopic): 1108.5018

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. Guo L, Liu J, Nie X, Wang T, Ma ZX, Yin D, Tang W..  (2022)  Development of selective FGFR1 degraders using a Rapid synthesis of proteolysis targeting Chimera (Rapid-TAC) platform.,  75  [PMID:36096343] [10.1016/j.bmcl.2022.128982]

Source

Source(1):

• Scientific Literature