ID: ALA1688841

Max Phase: Preclinical

Molecular Formula: C132H182N38O21

Molecular Weight: 2637.15

Molecule Type: Protein

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C132H182N38O21/c133-57-23-19-45-94(113(176)153-77-111(173)156-96(50-28-62-147-130(140)141)116(179)168-108(71-85-75-151-92-43-17-14-40-89(85)92)128(191)167-105(68-82-37-11-4-12-38-82)125(188)170-109(72-86-76-152-93-44-18-15-41-90(86)93)127(190)163-102(114(177)154-78-112(174)175)65-79-31-5-1-6-32-79)157-122(185)103(66-80-33-7-2-8-34-80)164-119(182)99(48-22-26-60-136)161-126(189)107(70-84-74-150-91-42-16-13-39-88(84)91)169-121(184)101(52-30-64-149-132(144)145)162-123(186)104(67-81-35-9-3-10-36-81)165-118(181)98(47-21-25-59-135)158-117(180)97(46-20-24-58-134)160-124(187)106(69-83-53-55-87(171)56-54-83)166-120(183)100(51-29-63-148-131(142)143)159-115(178)95(155-110(172)73-137)49-27-61-146-129(138)139/h1-18,31-44,53-56,74-76,94-109,150-152,171H,19-30,45-52,57-73,77-78,133-137H2,(H,153,176)(H,154,177)(H,155,172)(H,156,173)(H,157,185)(H,158,180)(H,159,178)(H,160,187)(H,161,189)(H,162,186)(H,163,190)(H,164,182)(H,165,181)(H,166,183)(H,167,191)(H,168,179)(H,169,184)(H,170,188)(H,174,175)(H4,138,139,146)(H4,140,141,147)(H4,142,143,148)(H4,144,145,149)/t94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1

Standard InChI Key:  KWJHCGYPOCVRFF-XLHCBLHFSA-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: 2637.15

Molecular Weight (Monoisotopic): 2635.4342

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. Gutsmann T, Razquin-Olazarán I, Kowalski I, Kaconis Y, Howe J, Bartels R, Hornef M, Schürholz T, Rössle M, Sanchez-Gómez S, Moriyon I, Martinez de Tejada G, Brandenburg K..  (2010)  New antiseptic peptides to protect against endotoxin-mediated shock.,  54  (9): [PMID:20606063] [10.1128/aac.00534-10]

Source

Source(1):

• Scientific Literature