ID: ALA5287996

Max Phase: Preclinical

Molecular Formula: C57H65N9O11

Molecular Weight: 1052.20

Representations

Canonical SMILES:  COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)NCCc5ccc(OCCOCCOCC(=O)NC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1

Standard InChI:  InChI=1S/C57H65N9O11/c1-37-32-64(44-14-11-42(12-15-44)55(70)60-51-30-43(62-63-51)13-8-40-28-46(73-3)31-47(29-40)74-4)33-38(2)65(37)35-53(68)58-22-20-39-9-16-45(17-10-39)77-27-26-75-24-25-76-36-54(69)59-23-21-41-6-5-7-48-49(41)34-66(57(48)72)50-18-19-52(67)61-56(50)71/h5-7,9-12,14-17,28-31,37-38,50H,8,13,18-20,22,24-27,32-36H2,1-4H3,(H,58,68)(H,59,69)(H,61,67,71)(H2,60,62,63,70)/t37-,38+,50?

Standard InChI Key:  HHECIPSAVHBQID-HBIRGLSWSA-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: 1052.20

Molecular Weight (Monoisotopic): 1051.4804

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