ID: ALA5268787

Max Phase: Preclinical

Molecular Formula: C57H64N10O11

Molecular Weight: 1065.20

Representations

Canonical SMILES:  COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C/c5ccc(OCCOCCOCC(=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/C57H64N10O11/c1-37-32-65(44-16-13-42(14-17-44)55(71)60-51-29-43(62-63-51)15-10-40-27-46(74-3)30-47(28-40)75-4)33-38(2)66(37)35-53(69)64-59-31-39-11-18-45(19-12-39)78-26-25-76-23-24-77-36-54(70)58-22-6-8-41-7-5-9-48-49(41)34-67(57(48)73)50-20-21-52(68)61-56(50)72/h5,7,9,11-14,16-19,27-31,37-38,50H,10,15,20-26,32-36H2,1-4H3,(H,58,70)(H,64,69)(H,61,68,72)(H2,60,62,63,71)/b59-31+/t37-,38+,50?

Standard InChI Key:  XQBGSGHIQQLIFB-TWWMJXPJSA-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: 1065.20

Molecular Weight (Monoisotopic): 1064.4756

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