ID: ALA5202985

Max Phase: Preclinical

Molecular Formula: C48H86N18O7

Molecular Weight: 1027.33

Representations

Canonical SMILES:  CC(C)(C)[C@@H]1NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCNC(=O)CCN2CCN(CCC(=O)NCCCC[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC1=O)CC2

Standard InChI:  InChI=1S/C48H86N18O7/c1-48(2,3)39-45(73)63-34(42(70)60-30-31-14-16-32(17-15-31)40(50)51)11-5-7-21-57-38(68)19-25-66-28-26-65(27-29-66)24-18-37(67)56-20-6-4-10-33(49)41(69)61-35(12-8-22-58-46(52)53)43(71)62-36(44(72)64-39)13-9-23-59-47(54)55/h14-17,33-36,39,47,59H,4-13,18-30,49,54-55H2,1-3H3,(H3,50,51)(H,56,67)(H,57,68)(H,60,70)(H,61,69)(H,62,71)(H,63,73)(H,64,72)(H4,52,53,58)/t33-,34-,35-,36-,39+/m0/s1

Standard InChI Key:  OELWYKHUGZGEGR-NXIBUDQUSA-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: 1027.33

Molecular Weight (Monoisotopic): 1026.6927

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