6-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-(((1r,3r)-3-methoxyadamantan-1-yl)methyl)-5-methyl-1H-pyrazol-4-yl)picolinic acid

ID: ALA4762875

PubChem CID: 71566219

Max Phase: Preclinical

Molecular Formula: C39H40N6O4S

Molecular Weight: 688.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2

Standard InChI:  InChI=1S/C39H40N6O4S/c1-23-29(19-40-45(23)22-38-15-24-14-25(16-38)18-39(17-24,21-38)49-2)27-10-11-33(42-34(27)36(47)48)44-13-12-26-6-5-7-28(30(26)20-44)35(46)43-37-41-31-8-3-4-9-32(31)50-37/h3-11,19,24-25H,12-18,20-22H2,1-2H3,(H,47,48)(H,41,43,46)

Standard InChI Key:  QQIPLRAEUZGAKW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4762875

   6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-methoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

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

Calculated Properties

Molecular Weight: 688.85

Molecular Weight (Monoisotopic): 688.2832

AlogP: 7.36

#Rotatable Bonds: 8

Polar Surface Area: 122.47

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.37

CX Basic pKa: 5.83

CX LogP: 5.64

CX LogD: 4.22

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -1.19

References

1. Wang L,Doherty GA,Judd AS,Tao ZF,Hansen TM,Frey RR,Song X,Bruncko M,Kunzer AR,Wang X,Wendt MD,Flygare JA,Catron ND,Judge RA,Park CH,Shekhar S,Phillips DC,Nimmer P,Smith ML,Tahir SK,Xiao Y,Xue J,Zhang H,Le PN,Mitten MJ,Boghaert ER,Gao W,Kovar P,Choo EF,Diaz D,Fairbrother WJ,Elmore SW,Sampath D,Leverson JD,Souers AJ.  (2020)  Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X Inhibitor.,  11  (10): [PMID:33062160] [10.1021/acsmedchemlett.9b00568]

Source

Source(1):

• Scientific Literature