ID: ALA5198657

Max Phase: Preclinical

Molecular Formula: C100H163N31O21S

Molecular Weight: 2167.67

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCNC(=O)NCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C100H163N31O21S/c1-9-58(6)79(95(149)129-73(51-57(4)5)89(143)121-67(37-38-78(104)133)85(139)118-64(34-23-44-111-97(105)106)81(135)117-63(32-19-21-42-101)83(137)124-71(96(150)151)33-20-22-43-102)131-93(147)76(54-62-30-17-12-18-31-62)127-86(140)68-39-47-114-100(152)115-48-40-69(87(141)126-75(53-61-28-15-11-16-29-61)92(146)128-74(52-60-26-13-10-14-27-60)91(145)120-65(82(136)122-68)35-24-45-112-98(107)108)123-94(148)77(55-132)130-90(144)72(50-56(2)3)125-84(138)66(36-25-46-113-99(109)110)119-88(142)70(41-49-153-8)116-80(134)59(7)103/h10-18,26-31,56-59,63-77,79,132H,9,19-25,32-55,101-103H2,1-8H3,(H2,104,133)(H,116,134)(H,117,135)(H,118,139)(H,119,142)(H,120,145)(H,121,143)(H,122,136)(H,123,148)(H,124,137)(H,125,138)(H,126,141)(H,127,140)(H,128,146)(H,129,149)(H,130,144)(H,131,147)(H,150,151)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)(H2,114,115,152)/t58-,59-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,79-/m0/s1

Standard InChI Key:  LFVHXOFCLVFRFB-YRNCXLAHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2167.67

Molecular Weight (Monoisotopic): 2166.2361

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. Lella M, Oh MW, Kuo SH, Lau GW, Tal-Gan Y..  (2022)  Attenuating the Streptococcus pneumoniae Competence Regulon Using Urea-Bridged Cyclic Dominant-Negative Competence-Stimulating Peptide Analogs.,  65  (9.0): [PMID:35452241] [10.1021/acs.jmedchem.2c00148]

Source

Source(1):

• Scientific Literature