ID: ALA4515639

Max Phase: Preclinical

Molecular Formula: C52H53N3O8S

Molecular Weight: 880.08

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCCCCCC(=O)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)=C2c1ccccc1

Standard InChI:  InChI=1S/C52H53N3O8S/c1-33(34-15-10-7-11-16-34)51-28-27-45(55-64(53,60)61)44(51)29-36(49(51)35-17-12-8-13-18-35)19-9-5-3-2-4-6-14-20-48(58)54-37-21-24-41-40(30-37)50(59)63-52(41)42-25-22-38(56)31-46(42)62-47-32-39(57)23-26-43(47)52/h7-8,10-13,15-18,21-26,30-32,44-45,55-57H,1-6,9,14,19-20,27-29H2,(H,54,58)(H2,53,60,61)/t44-,45-,51-/m0/s1

Standard InChI Key:  CXVIXELBRGYJOW-OCTREFHSSA-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: 880.08

Molecular Weight (Monoisotopic): 879.3553

AlogP: 10.24

#Rotatable Bonds: 16

Polar Surface Area: 177.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: 9.60

CX LogD: 9.58

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: 0.17

References

1. D'Agostino EH, Flynn AR, Cornelison JL, Mays SG, Patel A, Jui NT, Ortlund EA..  (2020)  Development of a Versatile and Sensitive Direct Ligand Binding Assay for Human NR5A Nuclear Receptors.,  11  (3): [PMID:32184971] [10.1021/acsmedchemlett.9b00442]

Source

Source(1):

• Scientific Literature