ID: ALA4635794

Max Phase: Preclinical

Molecular Formula: C50H60N10O7S

Molecular Weight: 945.16

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCN2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H60N10O7S/c1-32-44(68-31-55-32)35-12-10-33(11-13-35)27-52-48(63)40-26-37(61)28-59(40)49(64)45(50(2,3)4)56-41(62)29-66-25-24-65-23-22-58-20-18-36(19-21-58)60-47-42(46(51)53-30-54-47)43(57-60)34-14-16-39(17-15-34)67-38-8-6-5-7-9-38/h5-17,30-31,36-37,40,45,61H,18-29H2,1-4H3,(H,52,63)(H,56,62)(H2,51,53,54)/t37-,40+,45-/m1/s1

Standard InChI Key:  RIOHYDUGYNZWPD-DIKPJKDTSA-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: 945.16

Molecular Weight (Monoisotopic): 944.4367

AlogP: 5.78

#Rotatable Bonds: 18

Polar Surface Area: 212.18

Molecular Species: BASE

HBA: 15

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.13

CX Basic pKa: 8.93

CX LogP: 3.47

CX LogD: 1.92

Aromatic Rings: 6

Heavy Atoms: 68

QED Weighted: 0.08

Np Likeness Score: -0.87

References

1. Jaime-Figueroa S, Buhimschi AD, Toure M, Hines J, Crews CM..  (2020)  Design, synthesis and biological evaluation of Proteolysis Targeting Chimeras (PROTACs) as a BTK degraders with improved pharmacokinetic properties.,  30  (3): [PMID:31879210] [10.1016/j.bmcl.2019.126877]

Source

Source(1):

• Scientific Literature