ID: ALA5207759

Max Phase: Preclinical

Molecular Formula: C70H105N27O10

Molecular Weight: 1484.79

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)NCc1ccc(C(=N)N)cc1

Standard InChI:  InChI=1S/C70H105N27O10/c71-57(72)45-27-23-42(24-28-45)40-89-58(100)47(18-8-32-84-66(73)74)91-59(101)48-17-6-7-31-83-55(98)29-30-56(99)90-53(38-41-13-2-1-3-14-41)64(106)97-54(39-43-25-26-44-15-4-5-16-46(44)37-43)65(107)96-52(22-12-36-88-70(81)82)63(105)95-51(21-11-35-87-69(79)80)62(104)94-50(20-10-34-86-68(77)78)61(103)93-49(60(102)92-48)19-9-33-85-67(75)76/h1-5,13-16,23-28,37,47-54H,6-12,17-22,29-36,38-40H2,(H3,71,72)(H,83,98)(H,89,100)(H,90,99)(H,91,101)(H,92,102)(H,93,103)(H,94,104)(H,95,105)(H,96,107)(H,97,106)(H4,73,74,84)(H4,75,76,85)(H4,77,78,86)(H4,79,80,87)(H4,81,82,88)/t47-,48-,49-,50-,51-,52-,53-,54-/m0/s1

Standard InChI Key:  YFFXEHFGDIXZLB-MVLCJGSFSA-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: 1484.79

Molecular Weight (Monoisotopic): 1483.8538

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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