ID: ALA5286739

Max Phase: Preclinical

Molecular Formula: C55H60N10O10

Molecular Weight: 1021.14

Representations

Canonical SMILES:  COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C/c5ccc(OCCOCC(=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/C55H60N10O10/c1-35-30-63(42-16-13-40(14-17-42)53(69)58-49-27-41(60-61-49)15-10-38-25-44(72-3)28-45(26-38)73-4)31-36(2)64(35)33-51(67)62-57-29-37-11-18-43(19-12-37)75-24-23-74-34-52(68)56-22-6-8-39-7-5-9-46-47(39)32-65(55(46)71)48-20-21-50(66)59-54(48)70/h5,7,9,11-14,16-19,25-29,35-36,48H,10,15,20-24,30-34H2,1-4H3,(H,56,68)(H,62,67)(H,59,66,70)(H2,58,60,61,69)/b57-29+/t35-,36+,48?

Standard InChI Key:  AXAOTIVSXYEOIV-KYSLNZHNSA-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: 1021.14

Molecular Weight (Monoisotopic): 1020.4494

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