ID: ALA5075403

Max Phase: Preclinical

Molecular Formula: C41H40N8O7

Molecular Weight: 756.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1C(=O)CCC(N2C(=O)c3cccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C1=O

Standard InChI:  InChI=1S/C41H40N8O7/c1-45-34(50)15-14-33(39(45)54)49-38(53)31-8-5-9-32(35(31)40(49)55)47-20-22-48(23-21-47)37(52)26-16-18-46(19-17-26)29-12-10-28(11-13-29)44-36(51)27-24-42-41(43-25-27)56-30-6-3-2-4-7-30/h2-13,24-26,33H,14-23H2,1H3,(H,44,51)

Standard InChI Key:  UUILKUWMNHXPIN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 756.82

Molecular Weight (Monoisotopic): 756.3020

AlogP: 3.83

#Rotatable Bonds: 8

Polar Surface Area: 165.66

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.90

CX Basic pKa: 5.10

CX LogP: 3.15

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.26

Np Likeness Score: -1.30

References

1. Yokoo H, Shibata N, Endo A, Ito T, Yanase Y, Murakami Y, Fujii K, Hamamura K, Saeki Y, Naito M, Aritake K, Demizu Y..  (2021)  Discovery of a Highly Potent and Selective Degrader Targeting Hematopoietic Prostaglandin D Synthase via In Silico Design.,  64  (21.0): [PMID:34652145] [10.1021/acs.jmedchem.1c01206]

Source

Source(1):

• Scientific Literature