ID: ALA3810156

Max Phase: Preclinical

Molecular Formula: C51H78N14O11S2

Molecular Weight: 1127.41

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C51H78N14O11S2/c1-29(2)22-37(47(72)60-35(17-9-10-19-52)45(70)65-41(28-77)49(74)64-39(50(75)76)23-30-12-5-4-6-13-30)63-46(71)36(18-21-78-3)61-48(73)40(27-66)59-42(67)26-58-44(69)38(24-31-25-57-34-16-8-7-14-32(31)34)62-43(68)33(53)15-11-20-56-51(54)55/h4-8,12-14,16,25,29,33,35-41,57,66,77H,9-11,15,17-24,26-28,52-53H2,1-3H3,(H,58,69)(H,59,67)(H,60,72)(H,61,73)(H,62,68)(H,63,71)(H,64,74)(H,65,70)(H,75,76)(H4,54,55,56)/t33-,35-,36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key:  DYRXNBDGJUKSDL-UMFIYRSOSA-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: 1127.41

Molecular Weight (Monoisotopic): 1126.5416

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. 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