ID: ALA4210721

Max Phase: Preclinical

Molecular Formula: C39H63N9O11S

Molecular Weight: 866.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)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(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C

Standard InChI:  InChI=1S/C39H63N9O11S/c1-19(2)14-26(44-33(53)22(7)43-34(54)25(40)12-13-31(51)52)36(56)46-28(16-23-8-10-24(49)11-9-23)37(57)45-27(15-20(3)4)38(58)48-32(21(5)6)39(59)47-29(18-60)35(55)42-17-30(41)50/h8-11,19-22,25-29,32,49,60H,12-18,40H2,1-7H3,(H2,41,50)(H,42,55)(H,43,54)(H,44,53)(H,45,57)(H,46,56)(H,47,59)(H,48,58)(H,51,52)/t22-,25-,26-,27-,28-,29-,32-/m0/s1

Standard InChI Key:  WRPCWOULZJROIW-KKVWFKRDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 866.05

Molecular Weight (Monoisotopic): 865.4368

AlogP: -1.66

#Rotatable Bonds: 26

Polar Surface Area: 330.34

Molecular Species: ACID

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.18

CX Basic pKa: 8.15

CX LogP: -3.53

CX LogD: -3.60

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.05

Np Likeness Score: 0.14

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