ID: ALA1688845

Max Phase: Preclinical

Molecular Formula: C133H184N36O21S

Molecular Weight: 2655.23

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C133H184N36O21S/c134-58-24-19-46-95(114(173)152-78-113(172)153-96(47-20-25-59-135)115(174)162-105(68-82-36-9-3-10-37-82)125(184)168-109(72-86-76-150-93-44-17-14-41-90(86)93)128(187)166-106(69-83-38-11-4-12-39-83)126(185)169-110(130(189)190)73-87-77-151-94-45-18-15-42-91(87)94)155-122(181)103(66-80-32-5-1-6-33-80)163-119(178)99(50-23-28-62-138)158-127(186)108(71-85-75-149-92-43-16-13-40-89(85)92)167-121(180)102(53-31-65-148-133(144)145)160-123(182)104(67-81-34-7-2-8-35-81)164-120(179)101(52-30-64-147-132(142)143)157-117(176)100(51-29-63-146-131(140)141)159-124(183)107(70-84-54-56-88(170)57-55-84)165-118(177)98(49-22-27-61-137)156-116(175)97(48-21-26-60-136)161-129(188)111(79-191)154-112(171)74-139/h1-18,32-45,54-57,75-77,95-111,149-151,170,191H,19-31,46-53,58-74,78-79,134-139H2,(H,152,173)(H,153,172)(H,154,171)(H,155,181)(H,156,175)(H,157,176)(H,158,186)(H,159,183)(H,160,182)(H,161,188)(H,162,174)(H,163,178)(H,164,179)(H,165,177)(H,166,187)(H,167,180)(H,168,184)(H,169,185)(H,189,190)(H4,140,141,146)(H4,142,143,147)(H4,144,145,148)/t95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-/m0/s1

Standard InChI Key:  JCGXOAJVBOBIAL-YLXHXARGSA-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: 2655.23

Molecular Weight (Monoisotopic): 2653.4157

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