ID: ALA4846547

Max Phase: Preclinical

Molecular Formula: C54H64N8O10

Molecular Weight: 985.15

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O

Standard InChI:  InChI=1S/C54H64N8O10/c1-4-35-31-39-40(54(2,3)50-48(49(39)65)37-9-8-34(33-55)30-42(37)57-50)32-44(35)60-16-12-36(13-17-60)59-18-20-61(21-19-59)46(64)14-22-69-24-26-71-28-29-72-27-25-70-23-15-56-41-7-5-6-38-47(41)53(68)62(52(38)67)43-10-11-45(63)58-51(43)66/h5-9,30-32,36,43,56-57H,4,10-29H2,1-3H3,(H,58,63,66)

Standard InChI Key:  VACKSWWSVLFEFX-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: 985.15

Molecular Weight (Monoisotopic): 984.4745

AlogP: 4.56

#Rotatable Bonds: 20

Polar Surface Area: 215.94

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.49

CX Basic pKa: 6.92

CX LogP: 4.07

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 72

QED Weighted: 0.08

Np Likeness Score: -0.49

References

1. Ren C, Sun N, Kong Y, Qu X, Liu H, Zhong H, Song X, Yang X, Jiang B..  (2021)  Structure-based discovery of SIAIS001 as an oral bioavailability ALK degrader constructed from Alectinib.,  217  [PMID:33751979] [10.1016/j.ejmech.2021.113335]

Source

Source(1):

• Scientific Literature