ID: ALA4203249

Max Phase: Preclinical

Molecular Formula: C75H107N17O17

Molecular Weight: 1518.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C

Standard InChI:  InChI=1S/C75H107N17O17/c1-40(2)34-53(68(103)88-55(36-45-23-25-47(93)26-24-45)69(104)87-54(35-41(3)4)71(106)90-62(42(5)6)63(77)98)85-64(99)43(7)82-66(101)52(28-30-61(96)97)84-72(107)58-21-14-32-91(58)74(109)59-22-15-33-92(59)73(108)57(37-44-16-9-8-10-17-44)89-67(102)51(20-13-31-80-75(78)79)83-70(105)56(86-65(100)49(76)27-29-60(94)95)38-46-39-81-50-19-12-11-18-48(46)50/h8-12,16-19,23-26,39-43,49,51-59,62,81,93H,13-15,20-22,27-38,76H2,1-7H3,(H2,77,98)(H,82,101)(H,83,105)(H,84,107)(H,85,99)(H,86,100)(H,87,104)(H,88,103)(H,89,102)(H,90,106)(H,94,95)(H,96,97)(H4,78,79,80)/t43-,49-,51-,52-,53-,54-,55-,56-,57-,58-,59+,62-/m0/s1

Standard InChI Key:  DOHGVMFXZCLSKE-GMTZLDTASA-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: 1518.78

Molecular Weight (Monoisotopic): 1517.8031

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. Yang D, Qin W, Shi X, Zhu B, Xie M, Zhao H, Teng B, Wu Y, Zhao R, Yin F, Ren P, Liu L, Li Z..  (2018)  Stabilized β-Hairpin Peptide Inhibits Insulin Degrading Enzyme.,  61  (18): [PMID:30148634] [10.1021/acs.jmedchem.8b00418]

Source

Source(1):

• Scientific Literature