(S)-4-(benzylamino)-3-(2-((S)-5-guanidino-2-((2R,3'R,4a'S,4b'S,6a'S,8'S,10a'S,10b'S,12a'S)-8'-methoxy-10a',12a'-dimethyloctadecahydro-3H-spiro[furan-2,1'-naphtho[2,1-f]isochromene]-3'-carboxamido)pentanamido)acetamido)-4-oxobutanoic acid

ID: ALA5278431

Chembl Id: CHEMBL5278431

Max Phase: Preclinical

Molecular Formula: C43H65N7O9

Molecular Weight: 824.03

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1

Standard InChI:  InChI=1S/C43H65N7O9/c1-41-17-14-28(57-3)21-27(41)12-13-29-30(41)15-18-42(2)31(29)22-34(59-43(42)16-8-20-58-43)39(56)50-32(11-7-19-46-40(44)45)37(54)48-25-35(51)49-33(23-36(52)53)38(55)47-24-26-9-5-4-6-10-26/h4-6,9-10,27-34H,7-8,11-25H2,1-3H3,(H,47,55)(H,48,54)(H,49,51)(H,50,56)(H,52,53)(H4,44,45,46)/t27-,28-,29-,30-,31-,32-,33-,34+,41-,42-,43+/m0/s1

Standard InChI Key:  BDCNGNJVUCCKLW-YIJABZKVSA-N

Alternative Forms

1. Parent:

   

   ALA5278431

   ---

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

Calculated Properties

Molecular Weight: 824.03

Molecular Weight (Monoisotopic): 823.4844

AlogP: 2.69

#Rotatable Bonds: 16

Polar Surface Area: 243.29

Molecular Species: ZWITTERION

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.05

CX Basic pKa: 11.63

CX LogP: 0.13

CX LogD: 0.13

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.07

Np Likeness Score: 0.73

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