ID: ALA5265948

Max Phase: Preclinical

Molecular Formula: C56H62N10O9

Molecular Weight: 1019.17

Representations

Canonical SMILES:  COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C/c5ccc(OCCCCC(=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/C56H62N10O9/c1-36-32-64(43-19-16-41(17-20-43)54(70)59-50-29-42(61-62-50)18-13-39-27-45(73-3)30-46(28-39)74-4)33-37(2)65(36)35-53(69)63-58-31-38-14-21-44(22-15-38)75-26-6-5-12-51(67)57-25-8-10-40-9-7-11-47-48(40)34-66(56(47)72)49-23-24-52(68)60-55(49)71/h7,9,11,14-17,19-22,27-31,36-37,49H,5-6,12-13,18,23-26,32-35H2,1-4H3,(H,57,67)(H,63,69)(H,60,68,71)(H2,59,61,62,70)/b58-31+/t36-,37+,49?

Standard InChI Key:  UMZYCPGKAXZXRT-XXRWDCQGSA-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: 1019.17

Molecular Weight (Monoisotopic): 1018.4701

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