ID: ALA5271340

Max Phase: Preclinical

Molecular Formula: C38H39ClN10O7S

Molecular Weight: 815.31

Representations

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1

Standard InChI:  InChI=1S/C38H39ClN10O7S/c1-21-6-3-8-24(39)33(21)46-35(53)27-19-41-38(57-27)44-28-18-29(43-22(2)42-28)48-16-14-47(15-17-48)13-5-12-40-31(51)20-56-26-9-4-7-23-32(26)37(55)49(36(23)54)25-10-11-30(50)45-34(25)52/h3-4,6-9,18-19,25H,5,10-17,20H2,1-2H3,(H,40,51)(H,46,53)(H,45,50,52)(H,41,42,43,44)

Standard InChI Key:  UTSJZOKCLVAKMH-UHFFFAOYSA-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: 815.31

Molecular Weight (Monoisotopic): 814.2412

AlogP: 3.31

#Rotatable Bonds: 13

Polar Surface Area: 208.16

Molecular Species: BASE

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.49

CX Basic pKa: 8.53

CX LogP: 3.01

CX LogD: 2.90

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.11

Np Likeness Score: -1.69

References

1. Jarusiewicz JA, Yoshimura S, Mayasundari A, Actis M, Aggarwal A, McGowan K, Yang L, Li Y, Fu X, Mishra V, Heath R, Narina S, Pruett-Miller SM, Nishiguchi G, Yang JJ, Rankovic Z..  (2023)  Phenyl Dihydrouracil: An Alternative Cereblon Binder for PROTAC Design.,  14  (2.0): [PMID:36793425] [10.1021/acsmedchemlett.2c00436]

Source

Source(1):

• Scientific Literature