ID: ALA5289940

Max Phase: Preclinical

Molecular Formula: C40H42N8O6

Molecular Weight: 730.83

Representations

Canonical SMILES:  O=C1CCC(c2ccc(NCC(=O)N3CCN(C(=O)C4CCN(c5ccc(NC(=O)c6cnc(Oc7ccccc7)nc6)cc5)CC4)CC3)cc2)C(=O)N1

Standard InChI:  InChI=1S/C40H42N8O6/c49-35-15-14-34(38(52)45-35)27-6-8-30(9-7-27)41-26-36(50)47-20-22-48(23-21-47)39(53)28-16-18-46(19-17-28)32-12-10-31(11-13-32)44-37(51)29-24-42-40(43-25-29)54-33-4-2-1-3-5-33/h1-13,24-25,28,34,41H,14-23,26H2,(H,44,51)(H,45,49,52)

Standard InChI Key:  VQEULCHZDWVFOR-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: 730.83

Molecular Weight (Monoisotopic): 730.3227

AlogP: 4.04

#Rotatable Bonds: 10

Polar Surface Area: 166.17

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.72

CX Basic pKa: 5.10

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.20

Np Likeness Score: -1.24

References

1. Osawa H, Kurohara T, Ito T, Shibata N, Demizu Y..  (2023)  CRBN ligand expansion for hematopoietic prostaglandin D₂ synthase (H-PGDS) targeting PROTAC design and their in vitro ADME profiles.,  84  [PMID:37018877] [10.1016/j.bmc.2023.117259]

Source

Source(1):

• Scientific Literature