ID: ALA2049164

Max Phase: Preclinical

Molecular Formula: C36H74N24O7

Molecular Weight: 955.15

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](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C36H74N24O7/c37-19(7-1-13-50-31(38)39)25(61)56-20(8-2-14-51-32(40)41)26(62)57-21(9-3-15-52-33(42)43)27(63)58-22(10-4-16-53-34(44)45)28(64)59-23(11-5-17-54-35(46)47)29(65)60-24(30(66)67)12-6-18-55-36(48)49/h19-24H,1-18,37H2,(H,56,61)(H,57,62)(H,58,63)(H,59,64)(H,60,65)(H,66,67)(H4,38,39,50)(H4,40,41,51)(H4,42,43,52)(H4,44,45,53)(H4,46,47,54)(H4,48,49,55)/t19-,20-,21-,22-,23-,24-/m0/s1

Standard InChI Key:  QVVDVENEPNODSI-BTNSXGMBSA-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: 955.15

Molecular Weight (Monoisotopic): 954.6172

AlogP: -7.60

#Rotatable Bonds: 35

Polar Surface Area: 580.22

Molecular Species: ZWITTERION

HBA: 13

HBD: 25

#RO5 Violations: 3

HBA (Lipinski): 31

HBD (Lipinski): 32

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.97

CX Basic pKa: 12.01

CX LogP: -10.85

CX LogD: -22.93

Aromatic Rings: 0

Heavy Atoms: 67

QED Weighted: 0.02

Np Likeness Score: 0.17

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]

Source

Source(1):

• Scientific Literature