ID: ALA1255708

Max Phase: Preclinical

Molecular Formula: C157H215N43O23

Molecular Weight: 3072.72

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C157H215N43O23/c1-5-95(3)133(199-136(205)110(162)75-97-43-14-7-15-44-97)153(222)189-116(64-35-39-71-161)143(212)197-128(84-106-88-170-93-180-106)151(220)194-125(81-103-55-26-13-27-56-103)152(221)200-134(96(4)6-2)154(223)198-129(85-107-89-171-94-181-107)150(219)188-119(67-42-74-174-157(168)169)144(213)191-121(77-99-47-18-9-19-48-99)137(206)179-91-131(202)177-90-130(201)178-92-132(203)182-122(78-100-49-20-10-21-50-100)145(214)185-113(61-32-36-68-158)138(207)183-114(62-33-37-69-159)141(210)192-124(80-102-53-24-12-25-54-102)147(216)196-126(82-104-86-175-111-59-30-28-57-108(104)111)148(217)186-115(63-34-38-70-160)142(211)195-127(83-105-87-176-112-60-31-29-58-109(105)112)149(218)193-123(79-101-51-22-11-23-52-101)146(215)187-117(65-40-72-172-155(164)165)139(208)184-118(66-41-73-173-156(166)167)140(209)190-120(135(163)204)76-98-45-16-8-17-46-98/h7-31,43-60,86-89,93-96,110,113-129,133-134,175-176H,5-6,32-42,61-85,90-92,158-162H2,1-4H3,(H2,163,204)(H,170,180)(H,171,181)(H,177,202)(H,178,201)(H,179,206)(H,182,203)(H,183,207)(H,184,208)(H,185,214)(H,186,217)(H,187,215)(H,188,219)(H,189,222)(H,190,209)(H,191,213)(H,192,210)(H,193,218)(H,194,220)(H,195,211)(H,196,216)(H,197,212)(H,198,223)(H,199,205)(H,200,221)(H4,164,165,172)(H4,166,167,173)(H4,168,169,174)/t95-,96-,110-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,133-,134-/m0/s1

Standard InChI Key:  VQZCIBCKDQUODZ-TXYJCSJXSA-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: 3072.72

Molecular Weight (Monoisotopic): 3070.6976

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. He J, Yarbrough DK, Kreth J, Anderson MH, Shi W, Eckert R..  (2010)  Systematic approach to optimizing specifically targeted antimicrobial peptides against Streptococcus mutans.,  54  (5): [PMID:20211885] [10.1128/aac.01391-09]

Source

Source(1):

• Scientific Literature