ID: ALA5291123

Max Phase: Preclinical

Molecular Formula: C39H57NO9S

Molecular Weight: 715.95

Representations

Canonical SMILES:  C=C(C(=O)N[C@H](C(=O)O)c1ccc(OC)cc1)C(C)CC[C@@H](C)[C@H]1CCC2=C3[C@H](OC)C[C@H]4[C@H](C)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C39H57NO9S/c1-22(24(3)36(41)40-35(37(42)43)26-11-13-27(47-7)14-12-26)9-10-23(2)28-15-16-29-34-30(17-19-38(28,29)5)39(6)20-18-32(49-50(44,45)46)25(4)31(39)21-33(34)48-8/h11-14,22-23,25,28,30-33,35H,3,9-10,15-21H2,1-2,4-8H3,(H,40,41)(H,42,43)(H,44,45,46)/t22?,23-,25+,28-,30+,31+,32+,33-,35+,38-,39-/m1/s1

Standard InChI Key:  BACKJZHOLGPNMX-NSPNAOSKSA-N

Molecule Features

Natural Product: Yes

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: 715.95

Molecular Weight (Monoisotopic): 715.3754

AlogP: 7.33

#Rotatable Bonds: 13

Polar Surface Area: 148.46

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.37

CX Basic pKa:

CX LogP: 5.22

CX LogD: 1.03

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: 1.84

References

1. Singla P, Salunke DB..  (2020)  Recent advances in steroid amino acid conjugates: Old scaffolds with new dimensions.,  187  [PMID:31830636] [10.1016/j.ejmech.2019.111909]

Source

Source(1):

• Scientific Literature