ID: ALA1255688

Max Phase: Preclinical

Molecular Formula: C133H182N40O21

Molecular Weight: 2677.18

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)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C133H182N40O21/c1-7-74(3)108(171-113(178)90(135)57-78-33-13-9-14-34-78)127(192)160-94(47-27-28-52-134)114(179)168-105(64-85-69-145-72-154-85)124(189)164-101(60-81-39-19-12-20-40-81)125(190)172-109(75(4)8-2)128(193)169-106(65-86-70-146-73-155-86)123(188)159-95(48-29-53-147-130(137)138)115(180)163-100(59-80-37-17-11-18-38-80)119(184)170-107(71-174)126(191)156-76(5)112(177)173-110(77(6)175)129(194)161-98(51-32-56-150-133(143)144)118(183)166-103(62-83-67-152-92-45-25-22-42-88(83)92)121(186)157-96(49-30-54-148-131(139)140)116(181)165-102(61-82-66-151-91-44-24-21-41-87(82)91)120(185)158-97(50-31-55-149-132(141)142)117(182)167-104(63-84-68-153-93-46-26-23-43-89(84)93)122(187)162-99(111(136)176)58-79-35-15-10-16-36-79/h9-26,33-46,66-70,72-77,90,94-110,151-153,174-175H,7-8,27-32,47-65,71,134-135H2,1-6H3,(H2,136,176)(H,145,154)(H,146,155)(H,156,191)(H,157,186)(H,158,185)(H,159,188)(H,160,192)(H,161,194)(H,162,187)(H,163,180)(H,164,189)(H,165,181)(H,166,183)(H,167,182)(H,168,179)(H,169,193)(H,170,184)(H,171,178)(H,172,190)(H,173,177)(H4,137,138,147)(H4,139,140,148)(H4,141,142,149)(H4,143,144,150)/t74-,75-,76-,77+,90-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-/m0/s1

Standard InChI Key:  XQBRPLBELUQPAB-FJCYPDEOSA-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: 2677.18

Molecular Weight (Monoisotopic): 2675.4403

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. 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