ID: ALA5193611

Max Phase: Preclinical

Molecular Formula: C40H45N9O7

Molecular Weight: 763.86

Representations

Canonical SMILES:  Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(C(=O)N4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)CC1

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

Standard InChI Key:  BNWOEWUWHFLSPN-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: -1.32

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