ID: ALA5276704

Max Phase: Preclinical

Molecular Formula: C50H59ClN10O6S2

Molecular Weight: 995.67

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCC(=O)NCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)c2)cs1)C1CCCCC1

Standard InChI:  InChI=1S/C50H59ClN10O6S2/c1-28-30(3)69-50-42(28)43(33-17-19-35(51)20-18-33)55-37(46-59-58-31(4)61(46)50)25-40(62)53-21-11-22-54-41(63)26-67-36-15-9-14-34(24-36)45(64)38-27-68-48(56-38)39-16-10-23-60(39)49(66)44(32-12-7-6-8-13-32)57-47(65)29(2)52-5/h9,14-15,17-20,24,27,29,32,37,39,44,52H,6-8,10-13,16,21-23,25-26H2,1-5H3,(H,53,62)(H,54,63)(H,57,65)/t29-,37-,39-,44-/m0/s1

Standard InChI Key:  NRSKMMRUQPEBQD-HMLONSFVSA-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: 995.67

Molecular Weight (Monoisotopic): 994.3749

AlogP: 6.92

#Rotatable Bonds: 18

Polar Surface Area: 201.90

Molecular Species: BASE

HBA: 14

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.86

CX Basic pKa: 8.60

CX LogP: 5.73

CX LogD: 4.51

Aromatic Rings: 5

Heavy Atoms: 69

QED Weighted: 0.05

Np Likeness Score: -0.90

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