ID: ALA5087508

Max Phase: Preclinical

Molecular Formula: C34H29N7O6

Molecular Weight: 631.65

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(N4CCN(c5ccc(NC(=O)c6cnc(Oc7ccccc7)nc6)cc5)CC4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C34H29N7O6/c42-28-14-13-27(31(44)38-28)41-32(45)25-7-4-8-26(29(25)33(41)46)40-17-15-39(16-18-40)23-11-9-22(10-12-23)37-30(43)21-19-35-34(36-20-21)47-24-5-2-1-3-6-24/h1-12,19-20,27H,13-18H2,(H,37,43)(H,38,42,44)

Standard InChI Key:  QPSFNFKNAUMCOB-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: 631.65

Molecular Weight (Monoisotopic): 631.2179

AlogP: 3.25

#Rotatable Bonds: 7

Polar Surface Area: 154.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 2.84

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.29

Np Likeness Score: -1.13

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