ID: ALA5268848

Max Phase: Preclinical

Molecular Formula: C42H44N2O6S

Molecular Weight: 704.89

Representations

Canonical SMILES:  O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(O)ccc12

Standard InChI:  InChI=1S/C42H44N2O6S/c45-32-13-7-31(8-14-32)41-37(39(47)29-9-15-33(16-10-29)49-27-25-43-21-3-1-4-22-43)35-19-20-36(46)38(42(35)51-41)40(48)30-11-17-34(18-12-30)50-28-26-44-23-5-2-6-24-44/h7-20,45-46H,1-6,21-28H2

Standard InChI Key:  ZIQUILNLPRCFRB-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: 704.89

Molecular Weight (Monoisotopic): 704.2920

AlogP: 8.17

#Rotatable Bonds: 13

Polar Surface Area: 99.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.74

CX Basic pKa: 8.19

CX LogP: 7.37

CX LogD: 7.16

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: -0.27

References

1. Lang A, Isigkeit L, Schubert-Zsilavecz M, Merk D..  (2021)  The Medicinal Chemistry and Therapeutic Potential of LRH-1 Modulators.,  64  (23.0): [PMID:34839661] [10.1021/acs.jmedchem.1c01663]

Source

Source(1):

• Scientific Literature