ID: ALA4576666

Max Phase: Preclinical

Molecular Formula: C32H47FN8O13S

Molecular Weight: 802.84

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNS(=O)(=O)c1ccc(-c3cn(CCO[C@@H]4O[C@H](CF)[C@@H](O)[C@H](O)[C@H]4O)nn3)cc1)O[C@@H]2CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C32H47FN8O13S/c1-32(2)53-27-20(12-23(42)38-18(29(46)47)4-3-9-36-31(34)35)51-22(28(27)54-32)14-37-55(48,49)17-7-5-16(6-8-17)19-15-41(40-39-19)10-11-50-30-26(45)25(44)24(43)21(13-33)52-30/h5-8,15,18,20-22,24-28,30,37,43-45H,3-4,9-14H2,1-2H3,(H,38,42)(H,46,47)(H4,34,35,36)/t18-,20+,21+,22+,24+,25-,26+,27-,28+,30+/m0/s1

Standard InChI Key:  ORKAVQWLDPCSDN-MIAUCTFLSA-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: 802.84

Molecular Weight (Monoisotopic): 802.2967

AlogP: -2.47

#Rotatable Bonds: 18

Polar Surface Area: 312.02

Molecular Species: ZWITTERION

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.63

CX Basic pKa: 11.84

CX LogP: -3.72

CX LogD: -3.72

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.04

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