ID: ALA590959

Max Phase: Preclinical

Molecular Formula: C67H96N24O11

Molecular Weight: 1413.66

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C67H96N24O11/c1-3-35(2)55(91-61(99)49(23-25-54(70)93)84-57(95)42(68)16-10-26-78-65(72)73)64(102)87-47(21-12-28-80-67(76)77)58(96)85-46(20-11-27-79-66(74)75)59(97)89-52(31-38-34-83-45-19-9-6-15-41(38)45)63(101)90-51(30-37-33-82-44-18-8-5-14-40(37)44)62(100)86-48(22-24-53(69)92)60(98)88-50(56(71)94)29-36-32-81-43-17-7-4-13-39(36)43/h4-9,13-15,17-19,32-35,42,46-52,55,81-83H,3,10-12,16,20-31,68H2,1-2H3,(H2,69,92)(H2,70,93)(H2,71,94)(H,84,95)(H,85,96)(H,86,100)(H,87,102)(H,88,98)(H,89,97)(H,90,101)(H,91,99)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t35-,42-,46-,47-,48-,49-,50-,51-,52-,55-/m0/s1

Standard InChI Key:  LTKREECBEMWUDR-LCZNERAGSA-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: 1413.66

Molecular Weight (Monoisotopic): 1412.7690

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. Garibotto FM, Garro AD, Masman MF, Rodríguez AM, Luiten PG, Raimondi M, Zacchino SA, Somlai C, Penke B, Enriz RD..  (2010)  New small-size peptides possessing antifungal activity.,  18  (1): [PMID:19959366] [10.1016/j.bmc.2009.11.009]

Source

Source(1):

• Scientific Literature