ID: ALA1688844

Max Phase: Preclinical

Molecular Formula: C153H213N45O25S2

Molecular Weight: 3146.81

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C153H213N45O25S2/c154-64-26-22-51-108(186-141(216)117(75-92-39-10-3-11-40-92)192-137(212)113(58-33-71-172-152(165)166)184-134(209)112(57-32-70-171-151(163)164)188-147(222)124(88-224)180-126(200)82-158)132(207)182-110(53-24-28-66-156)135(210)191-116(74-91-37-8-2-9-38-91)140(215)185-109(52-23-27-65-155)133(208)183-111(54-25-29-67-157)136(211)195-121(79-96-83-174-103-48-19-16-45-100(96)103)144(219)187-114(59-34-72-173-153(167)168)138(213)193-120(78-95-60-62-99(199)63-61-95)139(214)181-106(55-30-68-169-149(159)160)129(204)177-86-127(201)179-107(56-31-69-170-150(161)162)131(206)190-118(76-93-41-12-4-13-42-93)142(217)196-122(80-97-84-175-104-49-20-17-46-101(97)104)145(220)194-119(77-94-43-14-5-15-44-94)143(218)197-123(81-98-85-176-105-50-21-18-47-102(98)105)146(221)198-125(89-225)148(223)189-115(130(205)178-87-128(202)203)73-90-35-6-1-7-36-90/h1-21,35-50,60-63,83-85,106-125,174-176,199,224-225H,22-34,51-59,64-82,86-89,154-158H2,(H,177,204)(H,178,205)(H,179,201)(H,180,200)(H,181,214)(H,182,207)(H,183,208)(H,184,209)(H,185,215)(H,186,216)(H,187,219)(H,188,222)(H,189,223)(H,190,206)(H,191,210)(H,192,212)(H,193,213)(H,194,220)(H,195,211)(H,196,217)(H,197,218)(H,198,221)(H,202,203)(H4,159,160,169)(H4,161,162,170)(H4,163,164,171)(H4,165,166,172)(H4,167,168,173)/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-/m0/s1

Standard InChI Key:  UPKALCNCZOPWCG-GHYZQOFUSA-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: 3146.81

Molecular Weight (Monoisotopic): 3144.6221

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