ID: ALA1688842

Max Phase: Preclinical

Molecular Formula: C132H182N40O21

Molecular Weight: 2665.17

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](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)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](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)NCC(=O)O

Standard InChI:  InChI=1S/C132H182N40O21/c133-56-22-19-44-96(162-123(189)105(68-82-52-54-86(173)55-53-82)168-119(185)99(50-28-62-150-131(143)144)161-114(180)94(157-109(174)72-136)48-26-60-148-129(139)140)116(182)160-97(45-20-23-57-134)117(183)166-102(65-79-32-7-2-8-33-79)122(188)163-98(46-21-24-58-135)118(184)171-107(70-84-74-153-91-42-17-14-39-88(84)91)126(192)164-100(51-29-63-151-132(145)146)120(186)167-101(64-78-30-5-1-6-31-78)121(187)159-93(47-25-59-147-128(137)138)112(178)155-76-110(175)158-95(49-27-61-149-130(141)142)115(181)165-103(66-80-34-9-3-10-35-80)125(191)172-108(71-85-75-154-92-43-18-15-40-89(85)92)127(193)169-104(67-81-36-11-4-12-37-81)124(190)170-106(113(179)156-77-111(176)177)69-83-73-152-90-41-16-13-38-87(83)90/h1-18,30-43,52-55,73-75,93-108,152-154,173H,19-29,44-51,56-72,76-77,133-136H2,(H,155,178)(H,156,179)(H,157,174)(H,158,175)(H,159,187)(H,160,182)(H,161,180)(H,162,189)(H,163,188)(H,164,192)(H,165,181)(H,166,183)(H,167,186)(H,168,185)(H,169,193)(H,170,190)(H,171,184)(H,172,191)(H,176,177)(H4,137,138,147)(H4,139,140,148)(H4,141,142,149)(H4,143,144,150)(H4,145,146,151)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-/m0/s1

Standard InChI Key:  YPMRYSTWMUPSMM-ZNFOTYEHSA-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: 2665.17

Molecular Weight (Monoisotopic): 2663.4403

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