ID: ALA4570565

Max Phase: Preclinical

Molecular Formula: C73H107N17O13

Molecular Weight: 1430.77

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C73H107N17O13/c1-43(2)61(69(99)87-57(39-46-26-30-49(91)31-27-46)65(95)85-59(41-48-42-81-53-22-10-9-20-51(48)53)66(96)82-54(23-12-15-35-75)63(93)83-55(72(102)103)24-13-16-36-76)89-70(100)62(44(3)4)88-67(97)58(40-47-28-32-50(92)33-29-47)84-64(94)56(38-45-18-7-6-8-19-45)86-68(98)60(25-17-37-80-73(78)79)90(5)71(101)52(77)21-11-14-34-74/h6-10,18-20,22,26-33,42-44,52,54-62,81,91-92H,11-17,21,23-25,34-41,74-77H2,1-5H3,(H,82,96)(H,83,93)(H,84,94)(H,85,95)(H,86,98)(H,87,99)(H,88,97)(H,89,100)(H,102,103)(H4,78,79,80)/t52-,54+,55-,56+,57+,58+,59+,60+,61+,62+/m1/s1

Standard InChI Key:  HNEDBWDPIJSNPC-VRMFXZQISA-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: 1430.77

Molecular Weight (Monoisotopic): 1429.8234

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. Denèfle T, Pramil E, Gómez-Morales L, Levasseur MD, Lardé E, Newton C, Herry K, Herbi L, Lamotte Y, Odile E, Ancellin N, Grondin P, Martinez-Torres AC, Viviani F, Merle-Beral H, Lequin O, Susin SA, Karoyan P..  (2019)  Homotrimerization Approach in the Design of Thrombospondin-1 Mimetic Peptides with Improved Potency in Triggering Regulated Cell Death of Cancer Cells.,  62  (17): [PMID:31403795] [10.1021/acs.jmedchem.9b00024]

Source

Source(1):

• Scientific Literature