ID: ALA2049159

Max Phase: Preclinical

Molecular Formula: C40H70N14O8

Molecular Weight: 875.09

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C40H70N14O8/c1-22(2)20-30(49-24(5)55)36(60)53-31(21-25-13-15-26(56)16-14-25)37(61)51-29(12-9-19-48-40(45)46)35(59)54-32(23(3)4)38(62)52-28(10-6-7-17-41)34(58)50-27(33(42)57)11-8-18-47-39(43)44/h13-16,22-23,27-32,56H,6-12,17-21,41H2,1-5H3,(H2,42,57)(H,49,55)(H,50,58)(H,51,61)(H,52,62)(H,53,60)(H,54,59)(H4,43,44,47)(H4,45,46,48)/t27-,28-,29-,30-,31-,32-/m0/s1

Standard InChI Key:  OCGUJZHWTICTAT-JNRWAQIZSA-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: 875.09

Molecular Weight (Monoisotopic): 874.5501

AlogP: -2.29

#Rotatable Bonds: 29

Polar Surface Area: 387.74

Molecular Species: BASE

HBA: 11

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 19

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.43

CX Basic pKa: 13.12

CX LogP: -3.56

CX LogD: -9.86

Aromatic Rings: 1

Heavy Atoms: 62

QED Weighted: 0.02

Np Likeness Score: 0.21

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