Lys-AL-1Nal-KTMLKKLGTMAL-NH2

ID: ALA524865

PubChem CID: 25141148

Max Phase: Preclinical

Molecular Formula: C87H151N21O18S2

Molecular Weight: 1843.43

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C87H151N21O18S2/c1-48(2)42-65(73(93)112)102-74(113)53(10)96-78(117)63(34-40-127-13)100-86(125)71(54(11)109)107-70(111)47-94-77(116)66(43-49(3)4)104-80(119)61(32-19-23-38-90)97-79(118)60(31-18-22-37-89)98-83(122)68(45-51(7)8)105-81(120)64(35-41-128-14)101-87(126)72(55(12)110)108-82(121)62(33-20-24-39-91)99-85(124)69(46-57-28-25-27-56-26-15-16-29-58(56)57)106-84(123)67(44-50(5)6)103-75(114)52(9)95-76(115)59(92)30-17-21-36-88/h15-16,25-29,48-55,59-69,71-72,109-110H,17-24,30-47,88-92H2,1-14H3,(H2,93,112)(H,94,116)(H,95,115)(H,96,117)(H,97,118)(H,98,122)(H,99,124)(H,100,125)(H,101,126)(H,102,113)(H,103,114)(H,104,119)(H,105,120)(H,106,123)(H,107,111)(H,108,121)/t52-,53-,54+,55+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,71-,72-/m0/s1

Standard InChI Key:  ZHRGGPMVSOYBRO-VVGNHOTLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA524865

   H-Lys-Ala-Leu-1Nal-Lys-Thr-Met-Leu-Lys-Lys-Leu-Gly-Thr-Met-Ala-Leu-NH2

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

Calculated Properties

Molecular Weight: 1843.43

Molecular Weight (Monoisotopic): 1842.0987

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. Savoia D, Guerrini R, Marzola E, Salvadori S..  (2008)  Synthesis and antimicrobial activity of dermaseptin S1 analogues.,  16  (17): [PMID:18676150] [10.1016/j.bmc.2008.07.032]

Source

Source(1):

• Scientific Literature