ID: ALA4758395

Max Phase: Preclinical

Molecular Formula: C54H65N9O13

Molecular Weight: 1048.16

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C54H65N9O13/c1-59-46(64)15-14-45(52(59)69)63-51(68)43-8-5-9-44(48(43)53(63)70)55-19-27-72-29-31-74-33-35-75-34-32-73-30-28-71-26-18-47(65)61-22-24-62(25-23-61)50(67)38-16-20-60(21-17-38)41-12-10-40(11-13-41)58-49(66)39-36-56-54(57-37-39)76-42-6-3-2-4-7-42/h2-13,36-38,45,55H,14-35H2,1H3,(H,58,66)

Standard InChI Key:  UTADBDSTGKXZBY-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: 1048.16

Molecular Weight (Monoisotopic): 1047.4702

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Yokoo H,Shibata N,Naganuma M,Murakami Y,Fujii K,Ito T,Aritake K,Naito M,Demizu Y.  (2021)  Development of a Hematopoietic Prostaglandin D Synthase-Degradation Inducer.,  12  (2): [PMID:33603969] [10.1021/acsmedchemlett.0c00605]

Source

Source(1):

• Scientific Literature