Ac-GF-Tic-Oic-GK-Tic-Oic-GF-Tic-Oic-GK-Tic-betaA-KKKK-CONH2

ID: ALA1255636

Chembl Id: CHEMBL1255636

PubChem CID: 52940927

Max Phase: Preclinical

Molecular Formula: C134H187N27O21

Molecular Weight: 2512.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N2C[C@@H](C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N3Cc4ccccc4C[C@H]3C(=O)N3C[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4Cc5ccccc5C[C@H]4C(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C4CCCCC43)C3CCCCC32)C2CCCCC21

Standard InChI:  InChI=1S/C134H187N27O21/c1-83(162)143-72-116(164)150-106(66-84-34-4-2-5-35-84)130(178)157-78-92-44-14-10-40-88(92)70-113(157)133(181)160-82-98(95-47-18-20-56-109(95)160)122(170)145-74-118(166)149-105(54-27-33-64-140)129(177)156-77-91-43-13-9-39-87(91)69-112(156)132(180)159-80-99(96-48-16-19-55-108(96)159)123(171)146-75-119(167)151-107(67-85-36-6-3-7-37-85)131(179)158-79-93-45-15-11-41-89(93)71-114(158)134(182)161-81-97(94-46-17-21-57-110(94)161)121(169)144-73-117(165)148-104(53-26-32-63-139)128(176)155-76-90-42-12-8-38-86(90)68-111(155)127(175)142-65-58-115(163)147-101(50-23-29-60-136)124(172)153-103(52-25-31-62-138)126(174)154-102(51-24-30-61-137)125(173)152-100(120(141)168)49-22-28-59-135/h2-15,34-45,94-114H,16-33,46-82,135-140H2,1H3,(H2,141,168)(H,142,175)(H,143,162)(H,144,169)(H,145,170)(H,146,171)(H,147,163)(H,148,165)(H,149,166)(H,150,164)(H,151,167)(H,152,173)(H,153,172)(H,154,174)/t94?,95?,96?,97-,98-,99-,100+,101+,102+,103+,104+,105+,106+,107+,108?,109?,110?,111+,112+,113+,114+/m1/s1

Standard InChI Key:  ORNXYLFAIUJGOL-IWOBJZRMSA-N

Alternative Forms

1. Parent:

   

   ALA1255636

   (3S)-2-[(2S)-2-[[2-[[(3S)-1-[(3S)-2-[(2S)-2-[[2-[[(3S)-1-[(3S)-2-[(2S)-2-[[2-[[(3S)-1-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-3-carbonyl]amino]acetyl]amino]-6-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2512.14

Molecular Weight (Monoisotopic): 2510.4395

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. Venugopal D, Klapper D, Srouji AH, Bhonsle JB, Borschel R, Mueller A, Russell AL, Williams BC, Hicks RP..  (2010)  Novel antimicrobial peptides that exhibit activity against select agents and other drug resistant bacteria.,  18  (14): [PMID:20558071] [10.1016/j.bmc.2010.05.065]

Source

Source(1):

• Scientific Literature