ID: ALA4538662

Max Phase: Preclinical

Molecular Formula: C22H33N5O8S

Molecular Weight: 527.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)O[C@@H]2[C@H](O1)[C@H](CNS(=O)(=O)c1ccccc1)O[C@@H]2CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C22H33N5O8S/c1-22(2)34-18-15(11-17(28)27-14(20(29)30)9-6-10-25-21(23)24)33-16(19(18)35-22)12-26-36(31,32)13-7-4-3-5-8-13/h3-5,7-8,14-16,18-19,26H,6,9-12H2,1-2H3,(H,27,28)(H,29,30)(H4,23,24,25)/t14-,15+,16-,18-,19+/m0/s1

Standard InChI Key:  TVPPVQPPWRJNEL-JZFYCYHFSA-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: 527.60

Molecular Weight (Monoisotopic): 527.2050

AlogP: -0.52

#Rotatable Bonds: 12

Polar Surface Area: 202.16

Molecular Species: ZWITTERION

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.63

CX Basic pKa: 12.07

CX LogP: -2.23

CX LogD: -2.23

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: 0.02

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