ID: ALA4786107

Max Phase: Preclinical

Molecular Formula: C33H48N4O6S

Molecular Weight: 628.84

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)O)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C33H48N4O6S/c1-22-29(44-21-35-22)24-16-14-23(15-17-24)19-34-31(42)26-18-25(38)20-37(26)32(43)30(33(2,3)4)36-27(39)12-10-8-6-5-7-9-11-13-28(40)41/h14-17,21,25-26,30,38H,5-13,18-20H2,1-4H3,(H,34,42)(H,36,39)(H,40,41)/t25-,26+,30-/m1/s1

Standard InChI Key:  MTQZLQCVZFDQOZ-DIIXFEDBSA-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: 628.84

Molecular Weight (Monoisotopic): 628.3295

AlogP: 4.82

#Rotatable Bonds: 16

Polar Surface Area: 148.93

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.95

CX Basic pKa: 2.65

CX LogP: 3.61

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -0.30

References

1. Sun N,Ren C,Kong Y,Zhong H,Chen J,Li Y,Zhang J,Zhou Y,Qiu X,Lin H,Song X,Yang X,Jiang B.  (2020)  Development of a Brigatinib degrader (SIAIS117) as a potential treatment for ALK positive cancer resistance.,  193  [PMID:32179332] [10.1016/j.ejmech.2020.112190]

Source

Source(1):

• Scientific Literature