ID: ALA4434803

Max Phase: Preclinical

Molecular Formula: C52H70N10O11

Molecular Weight: 1011.19

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C52H70N10O11/c1-30(2)44(29-63)62-47(68)32(4)56-50(71)43(27-45(65)66)61-48(69)39(22-14-15-23-53)58-52(73)42(26-36-28-54-38-21-13-12-20-37(36)38)60-51(72)41(25-35-18-10-7-11-19-35)59-46(67)31(3)55-49(70)40(57-33(5)64)24-34-16-8-6-9-17-34/h6-13,16-21,28,30-32,39-44,54,63H,14-15,22-27,29,53H2,1-5H3,(H,55,70)(H,56,71)(H,57,64)(H,58,73)(H,59,67)(H,60,72)(H,61,69)(H,62,68)(H,65,66)/t31-,32-,39-,40-,41-,42-,43-,44+/m0/s1

Standard InChI Key:  YYDNYQBINJGHOE-XBUOIWMASA-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: 1011.19

Molecular Weight (Monoisotopic): 1010.5226

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. Negi A, Zhou J, Sweeney S, Murphy PV..  (2019)  Ligand design for somatostatin receptor isoforms 4 and 5.,  163  [PMID:30503939] [10.1016/j.ejmech.2018.11.030]

Source

Source(1):

• Scientific Literature