ID: ALA5205365

Max Phase: Preclinical

Molecular Formula: C45H74N20O6

Molecular Weight: 991.22

Representations

Canonical SMILES:  CC(C)[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)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1

Standard InChI:  InChI=1S/C45H74N20O6/c1-26(2)35(41(71)64-30(12-6-20-56-42(48)49)37(67)60-25-28-16-18-29(19-17-28)36(46)47)65-40(70)33(15-9-23-59-45(54)55)63-39(69)32(14-8-22-58-44(52)53)62-38(68)31(13-7-21-57-43(50)51)61-34(66)24-27-10-4-3-5-11-27/h3-5,10-11,16-19,26,30-33,35H,6-9,12-15,20-25H2,1-2H3,(H3,46,47)(H,60,67)(H,61,66)(H,62,68)(H,63,69)(H,64,71)(H,65,70)(H4,48,49,56)(H4,50,51,57)(H4,52,53,58)(H4,54,55,59)/t30-,31-,32-,33-,35-/m0/s1

Standard InChI Key:  XECIJEYEUTVTRR-DDRXXTSWSA-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: 991.22

Molecular Weight (Monoisotopic): 990.6100

AlogP: -3.04

#Rotatable Bonds: 32

Polar Surface Area: 472.07

Molecular Species: BASE

HBA: 11

HBD: 20

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 25

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.75

CX Basic pKa: 12.19

CX LogP: -3.76

CX LogD: -15.82

Aromatic Rings: 2

Heavy Atoms: 71

QED Weighted: 0.02

Np Likeness Score: -0.16

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