5-(2-(4-(1H-Pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy)ethyl)-2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)thiazole-4-carboxylic acid

ID: ALA3342191

Chembl Id: CHEMBL3342191

PubChem CID: 46836243

Max Phase: Preclinical

Molecular Formula: C34H26N8O4S2

Molecular Weight: 674.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2

Standard InChI:  InChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43)

Standard InChI Key:  AUSCDMYCFSINPV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3342191

   A-1107969

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 674.77

Molecular Weight (Monoisotopic): 674.1518

AlogP: 6.02

#Rotatable Bonds: 9

Polar Surface Area: 148.25

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.73

CX Basic pKa: 1.68

CX LogP: 6.69

CX LogD: 3.39

Aromatic Rings: 7

Heavy Atoms: 48

QED Weighted: 0.19

Np Likeness Score: -1.66

References

1. Tao ZF, Hasvold L, Wang L, Wang X, Petros AM, Park CH, Boghaert ER, Catron ND, Chen J, Colman PM, Czabotar PE, Deshayes K, Fairbrother WJ, Flygare JA, Hymowitz SG, Jin S, Judge RA, Koehler MF, Kovar PJ, Lessene G, Mitten MJ, Ndubaku CO, Nimmer P, Purkey HE, Oleksijew A, Phillips DC, Sleebs BE, Smith BJ, Smith ML, Tahir SK, Watson KG, Xiao Y, Xue J, Zhang H, Zobel K, Rosenberg SH, Tse C, Leverson JD, Elmore SW, Souers AJ..  (2014)  Discovery of a Potent and Selective BCL-XL Inhibitor with in Vivo Activity.,  5  (10): [PMID:25313317] [10.1021/ml5001867]

2. SGC Frankfurt.  (2021)  Data for DCP probe A-1155463,  [10.6019/CHEMBL4507311]

Source

Source(2):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt