ID: ALA4569311

Max Phase: Preclinical

Molecular Formula: C23H36N6O8S

Molecular Weight: 556.64

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H36N6O8S/c1-23(2)36-19-16(10-18(30)29-15(21(31)32)4-3-9-27-22(25)26)35-17(20(19)37-23)12-28-38(33,34)14-7-5-13(11-24)6-8-14/h5-8,15-17,19-20,28H,3-4,9-12,24H2,1-2H3,(H,29,30)(H,31,32)(H4,25,26,27)/t15-,16+,17+,19-,20+/m0/s1

Standard InChI Key:  AZCMAJVLAAKCMS-WUOIFLIFSA-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: 556.64

Molecular Weight (Monoisotopic): 556.2315

AlogP: -1.07

#Rotatable Bonds: 13

Polar Surface Area: 228.18

Molecular Species: ZWITTERION

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.63

CX Basic pKa: 12.07

CX LogP: -3.35

CX LogD: -4.77

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.09

Np Likeness Score: 0.08

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