ID: ALA1688843

Max Phase: Preclinical

Molecular Formula: C140H193N43O23S2

Molecular Weight: 2910.50

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C140H193N43O23S2/c141-55-21-18-43-98(120(191)175-106(64-81-31-6-2-7-32-81)129(200)181-111(69-86-74-162-95-41-16-12-37-91(86)95)133(204)178-107(65-82-33-8-3-9-34-82)130(201)182-112(70-87-75-163-96-42-17-13-38-92(87)96)134(205)183-113(78-207)119(190)165-77-117(187)188)166-116(186)76-164-118(189)97(46-24-58-155-136(145)146)168-127(198)108(66-83-51-53-88(184)54-52-83)177-124(195)103(49-27-61-158-139(151)152)173-132(203)110(68-85-73-161-94-40-15-11-36-90(85)94)180-126(197)104(50-28-62-159-140(153)154)172-128(199)105(63-80-29-4-1-5-30-80)176-123(194)100(45-20-23-57-143)169-121(192)99(44-19-22-56-142)171-131(202)109(67-84-72-160-93-39-14-10-35-89(84)93)179-125(196)102(48-26-60-157-138(149)150)170-122(193)101(47-25-59-156-137(147)148)174-135(206)114(79-208)167-115(185)71-144/h1-17,29-42,51-54,72-75,97-114,160-163,184,207-208H,18-28,43-50,55-71,76-79,141-144H2,(H,164,189)(H,165,190)(H,166,186)(H,167,185)(H,168,198)(H,169,192)(H,170,193)(H,171,202)(H,172,199)(H,173,203)(H,174,206)(H,175,191)(H,176,194)(H,177,195)(H,178,204)(H,179,196)(H,180,197)(H,181,200)(H,182,201)(H,183,205)(H,187,188)(H4,145,146,155)(H4,147,148,156)(H4,149,150,157)(H4,151,152,158)(H4,153,154,159)/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1

Standard InChI Key:  JCEMXDBQLPTZAJ-VKNALNFFSA-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: 2910.50

Molecular Weight (Monoisotopic): 2908.4696

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