ID: ALA4547129

Max Phase: Preclinical

Molecular Formula: C24H35N5O10S

Molecular Weight: 585.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)c1ccc(CC(=O)O)cc1)O[C@@H]2CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C24H35N5O10S/c1-24(2)38-20-16(11-18(30)29-15(22(33)34)4-3-9-27-23(25)26)37-17(21(20)39-24)12-28-40(35,36)14-7-5-13(6-8-14)10-19(31)32/h5-8,15-17,20-21,28H,3-4,9-12H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H4,25,26,27)/t15-,16+,17+,20-,21+/m0/s1

Standard InChI Key:  HIIWXWRPPFJGIG-LKDYQKJYSA-N

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

Properties

Molecular Weight: 585.64

Molecular Weight (Monoisotopic): 585.2105

AlogP: -0.90

#Rotatable Bonds: 14

Polar Surface Area: 239.46

Molecular Species: ZWITTERION

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.11

CX Basic pKa: 12.07

CX LogP: -2.85

CX LogD: -6.01

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.08

Np Likeness Score: 0.05

References

1. Richard M, Chateau A, Jelsch C, Didierjean C, Manival X, Charron C, Maigret B, Barberi-Heyob M, Chapleur Y, Boura C, Pellegrini-Moïse N..  (2016)  Carbohydrate-based peptidomimetics targeting neuropilin-1: Synthesis, molecular docking study and in vitro biological activities.,  24  (21): [PMID:27622745] [10.1016/j.bmc.2016.08.052]

Source

Source(1):

• Scientific Literature