ID: ALA5207252

Max Phase: Preclinical

Molecular Formula: C37H63N15O6

Molecular Weight: 814.01

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCc2ccc(C(=N)N)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C37H63N15O6/c38-18-3-1-8-25(32(55)48-22-23-14-16-24(17-15-23)31(39)40)50-34(57)27-9-2-4-19-45-29(53)12-5-13-30(54)49-26(10-6-20-46-36(41)42)33(56)52-28(35(58)51-27)11-7-21-47-37(43)44/h14-17,25-28H,1-13,18-22,38H2,(H3,39,40)(H,45,53)(H,48,55)(H,49,54)(H,50,57)(H,51,58)(H,52,56)(H4,41,42,46)(H4,43,44,47)/t25-,26-,27-,28-/m0/s1

Standard InChI Key:  NDNGXRZICCRJQM-LJWNLINESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 814.01

Molecular Weight (Monoisotopic): 813.5086

AlogP: -2.35

#Rotatable Bonds: 18

Polar Surface Area: 374.29

Molecular Species: BASE

HBA: 10

HBD: 15

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 19

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.78

CX Basic pKa: 12.65

CX LogP: -4.88

CX LogD: -13.90

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.04

Np Likeness Score: 0.18

References

1. Osman EEA, Rehemtulla A, Neamati N..  (2022)  Why All the Fury over Furin?,  65  (4.0): [PMID:34340303] [10.1021/acs.jmedchem.1c00518]

Source

Source(1):

• Scientific Literature