(S)-4-amino-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: ALA5271349

Chembl Id: CHEMBL5271349

Max Phase: Preclinical

Molecular Formula: C36H59N7O9

Molecular Weight: 733.91

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(N)=O)O[C@]23CCCO3)C1

Standard InChI:  InChI=1S/C36H59N7O9/c1-34-12-9-21(50-3)16-20(34)7-8-22-23(34)10-13-35(2)24(22)17-27(52-36(35)11-5-15-51-36)32(49)43-25(6-4-14-40-33(38)39)31(48)41-19-28(44)42-26(30(37)47)18-29(45)46/h20-27H,4-19H2,1-3H3,(H2,37,47)(H,41,48)(H,42,44)(H,43,49)(H,45,46)(H4,38,39,40)/t20-,21-,22-,23-,24-,25-,26-,27+,34-,35-,36+/m0/s1

Standard InChI Key:  BSLVMUFUIGHAFH-YDOXAMTLSA-N

Alternative Forms

1. Parent:

   

   ALA5271349

   ---

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: 733.91

Molecular Weight (Monoisotopic): 733.4374

AlogP: 0.85

#Rotatable Bonds: 14

Polar Surface Area: 257.28

Molecular Species: ZWITTERION

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.85

CX Basic pKa: 11.60

CX LogP: -1.82

CX LogD: -1.82

Aromatic Rings: ┄

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: 0.96

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