ID: ALA5207946

Max Phase: Preclinical

Molecular Formula: C40H45N9O7

Molecular Weight: 763.86

Representations

Canonical SMILES:  Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(C(=O)N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)CC1

Standard InChI:  InChI=1S/C40H45N9O7/c1-43-14-2-3-33(43)39(55)47-21-23-48(24-22-47)40(56)41-27-4-6-28(7-5-27)44-15-12-26(13-16-44)36(52)46-19-17-45(18-20-46)29-8-9-30-31(25-29)38(54)49(37(30)53)32-10-11-34(50)42-35(32)51/h2-9,14,25-26,32H,10-13,15-24H2,1H3,(H,41,56)(H,42,50,51)

Standard InChI Key:  VRNMALHFNHEWOB-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: 763.86

Molecular Weight (Monoisotopic): 763.3442

AlogP: 1.98

#Rotatable Bonds: 6

Polar Surface Area: 167.92

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 5.04

CX LogP: 1.08

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.36

Np Likeness Score: -1.25

References

1. Murakami Y, Osawa H, Kurohara T, Yanase Y, Ito T, Yokoo H, Shibata N, Naito M, Aritake K, Demizu Y..  (2022)  Structure-activity relationship study of PROTACs against hematopoietic prostaglandin D₂ synthase.,  13  (12.0): [PMID:36561070] [10.1039/d2md00284a]

2. 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