ID: ALA5090749

Max Phase: Preclinical

Molecular Formula: C48H60N12O7S2

Molecular Weight: 981.22

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCn2cc(CCCS(=O)(=O)c3ccc(Nc4nccc(-c5cnc(C)n5C(C)C)n4)cc3)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C48H60N12O7S2/c1-30(2)60-32(4)50-25-41(60)39-18-19-49-47(54-39)53-35-14-16-38(17-15-35)69(65,66)22-8-9-36-26-58(57-56-36)20-21-67-28-42(62)55-44(48(5,6)7)46(64)59-27-37(61)23-40(59)45(63)51-24-33-10-12-34(13-11-33)43-31(3)52-29-68-43/h10-19,25-26,29-30,37,40,44,61H,8-9,20-24,27-28H2,1-7H3,(H,51,63)(H,55,62)(H,49,53,54)/t37-,40+,44-/m1/s1

Standard InChI Key:  XVCGNRHPFMMQTF-OUZJXKGJSA-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: 981.22

Molecular Weight (Monoisotopic): 980.4149

AlogP: 5.23

#Rotatable Bonds: 20

Polar Surface Area: 241.34

Molecular Species: NEUTRAL

HBA: 17

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.49

CX Basic pKa: 6.00

CX LogP: 2.82

CX LogD: 2.80

Aromatic Rings: 6

Heavy Atoms: 69

QED Weighted: 0.07

Np Likeness Score: -1.34

References

1. Hati S, Zallocchi M, Hazlitt R, Li Y, Vijayakumar S, Min J, Rankovic Z, Lovas S, Zuo J..  (2021)  AZD5438-PROTAC: A selective CDK2 degrader that protects against cisplatin- and noise-induced hearing loss.,  226  [PMID:34560429] [10.1016/j.ejmech.2021.113849]

Source

Source(1):

• Scientific Literature