ID: ALA4436411

Max Phase: Preclinical

Molecular Formula: C74H105N15O15

Molecular Weight: 1444.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(C)C)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)NC1=O

Standard InChI:  InChI=1S/C74H105N15O15/c1-11-43(10)63-73(102)80-52(65(94)81-53(30-40(4)5)69(98)88-62(42(8)9)74(103)104)27-19-20-28-76-59(91)34-57(68(97)82-55(32-45-35-77-50-25-17-15-23-47(45)50)67(96)83-56(70(99)89-63)33-46-36-78-51-26-18-16-24-48(46)51)84-71(100)58(38-90)86-66(95)54(31-44-21-13-12-14-22-44)85-72(101)61(41(6)7)87-60(92)37-79-64(93)49(75)29-39(2)3/h12-18,21-26,35-36,39-43,49,52-58,61-63,77-78,90H,11,19-20,27-34,37-38,75H2,1-10H3,(H,76,91)(H,79,93)(H,80,102)(H,81,94)(H,82,97)(H,83,96)(H,84,100)(H,85,101)(H,86,95)(H,87,92)(H,88,98)(H,89,99)(H,103,104)/t43-,49-,52-,53-,54-,55-,56-,57-,58-,61-,62-,63-/m0/s1

Standard InChI Key:  DYXURAPYHRIZKS-HBXFEQMHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1444.74

Molecular Weight (Monoisotopic): 1443.7915

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. Achek A, Shah M, Seo JY, Kwon HK, Gui X, Shin HJ, Cho EY, Lee BS, Kim DJ, Lee SH, Yoo TH, Kim MS, Choi S..  (2019)  Linear and Rationally Designed Stapled Peptides Abrogate TLR4 Pathway and Relieve Inflammatory Symptoms in Rheumatoid Arthritis Rat Model.,  62  (14): [PMID:31283217] [10.1021/acs.jmedchem.9b00061]

Source

Source(1):

• Scientific Literature