ID: ALA3809409

Max Phase: Preclinical

Molecular Formula: C40H66N12O9S2

Molecular Weight: 923.18

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C40H66N12O9S2/c1-22(2)17-30(36(57)49-29(39(60)61)11-6-7-14-41)50-34(55)27(12-8-15-45-40(43)44)47-35(56)28(13-16-63-3)48-37(58)31(18-23-19-46-26-10-5-4-9-24(23)26)51-38(59)32(20-53)52-33(54)25(42)21-62/h4-5,9-10,19,22,25,27-32,46,53,62H,6-8,11-18,20-21,41-42H2,1-3H3,(H,47,56)(H,48,58)(H,49,57)(H,50,55)(H,51,59)(H,52,54)(H,60,61)(H4,43,44,45)/t25-,27-,28-,29-,30-,31-,32-/m0/s1

Standard InChI Key:  ZVYXEKOSEVUOQH-CXZRMZRFSA-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: 923.18

Molecular Weight (Monoisotopic): 922.4517

AlogP: -1.86

#Rotatable Bonds: 30

Polar Surface Area: 361.86

Molecular Species: ZWITTERION

HBA: 13

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.85

CX Basic pKa: 11.65

CX LogP: -4.54

CX LogD: -6.96

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.02

Np Likeness Score: 0.16

References

1. Gilliam AJ, Smith JN, Flather D, Johnston KM, Gansmiller AM, Fishman DA, Edgar JM, Balk M, Majumdar S, Weiss GA..  (2016)  Affinity-Guided Design of Caveolin-1 Ligands for Deoligomerization.,  59  (8): [PMID:27010220] [10.1021/acs.jmedchem.5b01536]

Source

Source(1):

• Scientific Literature