ID: ALA2372008

Max Phase: Preclinical

Molecular Formula: C129H180N26O19

Molecular Weight: 2399.02

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(N)=O

Standard InChI:  InChI=1S/C129H180N26O19/c130-57-27-21-51-96(115(137)160)145-116(161)97(52-22-28-58-131)146-117(162)98(53-23-29-59-132)147-118(163)99(54-24-30-60-133)148-119(164)104-65-82-37-7-11-41-86(82)73-149(104)123(168)100(55-25-31-61-134)141-109(157)70-138-120(165)113-94-49-19-17-47-92(94)79-155(113)129(174)107-68-85-40-10-14-44-89(85)76-152(107)126(171)103(64-81-35-5-2-6-36-81)144-111(159)72-140-122(167)114-95-50-20-15-45-90(95)77-153(114)127(172)105-66-83-38-8-12-42-87(83)74-150(105)124(169)101(56-26-32-62-135)142-110(158)71-139-121(166)112-93-48-18-16-46-91(93)78-154(112)128(173)106-67-84-39-9-13-43-88(84)75-151(106)125(170)102(143-108(156)69-136)63-80-33-3-1-4-34-80/h1-14,33-44,90-107,112-114H,15-32,45-79,130-136H2,(H2,137,160)(H,138,165)(H,139,166)(H,140,167)(H,141,157)(H,142,158)(H,143,156)(H,144,159)(H,145,161)(H,146,162)(H,147,163)(H,148,164)/t90?,91?,92?,93?,94?,95?,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,112-,113-,114-/m0/s1

Standard InChI Key:  IXKHGEIADZXORN-HTXLENJFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2399.02

Molecular Weight (Monoisotopic): 2397.3918

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. Hicks RP, Bhonsle JB, Venugopal D, Koser BW, Magill AJ..  (2007)  De novo design of selective antibiotic peptides by incorporation of unnatural amino acids.,  50  (13): [PMID:17547385] [10.1021/jm061489v]

2. Bhonsle JB, Venugopal D, Huddler DP, Magill AJ, Hicks RP..  (2007)  Application of 3D-QSAR for identification of descriptors defining bioactivity of antimicrobial peptides.,  50  (26): [PMID:18062663] [10.1021/jm070884y]

Source

Source(1):

• Scientific Literature