(S)-5-guanidino-2-((4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamido)pentanoic acid

ID: ALA4578422

Chembl Id: CHEMBL4578422

PubChem CID: 155565032

Max Phase: Preclinical

Molecular Formula: C36H60N4O4

Molecular Weight: 612.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C36H60N4O4/c1-31(2)16-18-36(29(44)40-24(28(42)43)9-8-20-39-30(37)38)19-17-34(6)22(23(36)21-31)10-11-26-33(5)14-13-27(41)32(3,4)25(33)12-15-35(26,34)7/h10,23-27,41H,8-9,11-21H2,1-7H3,(H,40,44)(H,42,43)(H4,37,38,39)/t23-,24-,25-,26+,27-,33-,34+,35+,36-/m0/s1

Standard InChI Key:  FOQXSNBZWGGWTB-MFKOJHKUSA-N

Alternative Forms

1. Parent:

   

   ALA4578422

   ---

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

Calculated Properties

Molecular Weight: 612.90

Molecular Weight (Monoisotopic): 612.4615

AlogP: 5.98

#Rotatable Bonds: 7

Polar Surface Area: 148.53

Molecular Species: ZWITTERION

HBA: 4

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.68

CX Basic pKa: 11.98

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.09

Np Likeness Score: 2.40

References

1. Meng L, Su Y, Yang F, Xiao S, Yin Z, Liu J, Zhong J, Zhou D, Yu F..  (2019)  Design, synthesis and biological evaluation of amino acids-oleanolic acid conjugates as influenza virus inhibitors.,  27  (23): [PMID:31635892] [10.1016/j.bmc.2019.115147]

Source

Source(1):

• Scientific Literature