ID: ALA5290953

Max Phase: Preclinical

Molecular Formula: C49H61ClN10O6S2

Molecular Weight: 985.68

Representations

Canonical SMILES:  CC1=C(C)C2C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)NCCCNC(=O)CCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c3nnc(C)n3C2S1

Standard InChI:  InChI=1S/C49H61ClN10O6S2/c1-27-29(3)68-48-41(27)42(32-16-18-34(50)19-17-32)55-36(45-58-57-30(4)60(45)48)23-40(64)52-21-9-20-51-38(62)10-8-11-39(63)56-44(49(5,6)7)47(66)59-25-35(61)22-37(59)46(65)53-24-31-12-14-33(15-13-31)43-28(2)54-26-67-43/h12-19,26,35-37,41,44,48,61H,8-11,20-25H2,1-7H3,(H,51,62)(H,52,64)(H,53,65)(H,56,63)/t35-,36+,37+,41?,44-,48?/m1/s1

Standard InChI Key:  BUCKQBFYJCYQCC-CSGIQNRDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 985.68

Molecular Weight (Monoisotopic): 984.3905

AlogP: 6.36

#Rotatable Bonds: 17

Polar Surface Area: 212.90

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.58

CX Basic pKa: 4.63

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.07

Np Likeness Score: -0.59

References

1. Xu H, Kurohara T, Ohoka N, Tsuji G, Inoue T, Naito M, Demizu Y..  (2023)  Development of versatile solid-phase methods for syntheses of PROTACs with diverse E3 ligands.,  86  [PMID:37126968] [10.1016/j.bmc.2023.117293]

Source

Source(1):

• Scientific Literature