ID: ALA4779649

Max Phase: Preclinical

Molecular Formula: C40H45N9O6

Molecular Weight: 747.86

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1C1CCCC1

Standard InChI:  InChI=1S/C40H45N9O6/c1-47(2)38(54)31-22-25-23-43-40(46-34(25)48(31)27-10-5-6-11-27)44-26-16-14-24(15-17-26)35(51)42-21-8-4-3-7-20-41-29-13-9-12-28-33(29)39(55)49(37(28)53)30-18-19-32(50)45-36(30)52/h9,12-17,22-23,27,30,41H,3-8,10-11,18-21H2,1-2H3,(H,42,51)(H,43,44,46)(H,45,50,52)

Standard InChI Key:  FXBLKBBIMNXIPV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 747.86

Molecular Weight (Monoisotopic): 747.3493

AlogP: 4.80

#Rotatable Bonds: 14

Polar Surface Area: 187.73

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: 4.85

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.10

Np Likeness Score: -0.97

References

1. Wei M,Zhao R,Cao Y,Wei Y,Li M,Dong Z,Liu Y,Ruan H,Li Y,Cao S,Tang Z,Zhou Y,Song W,Wang Y,Wang J,Yang G,Yang C.  (2021)  First orally bioavailable prodrug of proteolysis targeting chimera (PROTAC) degrades cyclin-dependent kinases 2/4/6 in vivo.,  209  [PMID:33256948] [10.1016/j.ejmech.2020.112903]

Source

Source(1):

• Scientific Literature