ID: ALA2179431

Max Phase: Preclinical

Molecular Formula: C40H80N18O8

Molecular Weight: 941.20

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C40H80N18O8/c1-22(2)29(43)35(63)55-24(12-5-7-17-41)31(59)53-26(14-9-19-50-38(44)45)32(60)54-27(15-10-20-51-39(46)47)34(62)58-30(23(3)4)36(64)56-25(13-6-8-18-42)33(61)57-28(37(65)66)16-11-21-52-40(48)49/h22-30H,5-21,41-43H2,1-4H3,(H,53,59)(H,54,60)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,65,66)(H4,44,45,50)(H4,46,47,51)(H4,48,49,52)/t24-,25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  CSEWNEAENOXTIT-FLMSMKGQSA-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: 941.20

Molecular Weight (Monoisotopic): 940.6407

AlogP: -4.33

#Rotatable Bonds: 35

Polar Surface Area: 475.66

Molecular Species: ZWITTERION

HBA: 13

HBD: 19

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 25

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa: 11.73

CX LogP: -7.07

CX LogD: -17.56

Aromatic Rings: 0

Heavy Atoms: 66

QED Weighted: 0.02

Np Likeness Score: 0.24

References

1. Levesque C, Fugère M, Kwiatkowska A, Couture F, Desjardins R, Routhier S, Moussette P, Prahl A, Lammek B, Appel JR, Houghten RA, D'Anjou F, Dory YL, Neugebauer W, Day R..  (2012)  The Multi-Leu peptide inhibitor discriminates between PACE4 and furin and exhibits antiproliferative effects on prostate cancer cells.,  55  (23): [PMID:23126600] [10.1021/jm3011178]

Source

Source(1):

• Scientific Literature