ID: ALA2049163

Max Phase: Preclinical

Molecular Formula: C30H62N20O6

Molecular Weight: 798.96

Molecule Type: Protein

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C30H62N20O6/c31-16(6-1-11-42-26(32)33)21(51)47-17(7-2-12-43-27(34)35)22(52)48-18(8-3-13-44-28(36)37)23(53)49-19(9-4-14-45-29(38)39)24(54)50-20(25(55)56)10-5-15-46-30(40)41/h16-20H,1-15,31H2,(H,47,51)(H,48,52)(H,49,53)(H,50,54)(H,55,56)(H4,32,33,42)(H4,34,35,43)(H4,36,37,44)(H4,38,39,45)(H4,40,41,46)/t16-,17-,18-,19-,20-/m0/s1

Standard InChI Key:  RMSDLIVVDARAQX-HVTWWXFQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 798.96

Molecular Weight (Monoisotopic): 798.5161

AlogP: -6.35

#Rotatable Bonds: 29

Polar Surface Area: 489.22

Molecular Species: ZWITTERION

HBA: 11

HBD: 21

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 27

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.97

CX Basic pKa: 12.07

CX LogP: -9.43

CX LogD: -19.07

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.02

Np Likeness Score: 0.20

References

1. López-Vallejo F, Martínez-Mayorga K..  (2012)  Furin inhibitors: importance of the positive formal charge and beyond.,  20  (14): [PMID:22682919] [10.1016/j.bmc.2012.05.029]

2. Na H, Li X, Zou C, Wang C, Wang C, Liu K..  (2016)  Triterpene sapogenin-polyarginine conjugates exhibit promising antibacterial activity against Gram-positive strains.,  24  (13): [PMID:27209170] [10.1016/j.bmc.2016.05.008]

Source

Source(1):

• Scientific Literature