ID: ALA5266149

Max Phase: Preclinical

Molecular Formula: C40H37FN8O7

Molecular Weight: 760.78

Representations

Canonical SMILES:  O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C40H37FN8O7/c41-31-20-29-30(39(55)49(38(29)54)32-10-11-34(50)45-36(32)52)21-33(31)47-16-18-48(19-17-47)37(53)24-12-14-46(15-13-24)27-8-6-26(7-9-27)44-35(51)25-22-42-40(43-23-25)56-28-4-2-1-3-5-28/h1-9,20-24,32H,10-19H2,(H,44,51)(H,45,50,52)

Standard InChI Key:  WUKCZLQLSCQODB-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: 760.78

Molecular Weight (Monoisotopic): 760.2769

AlogP: 3.63

#Rotatable Bonds: 8

Polar Surface Area: 174.45

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.74

CX Basic pKa: 5.10

CX LogP: 3.07

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.25

Np Likeness Score: -1.33

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