ID: ALA4573126

Max Phase: Preclinical

Molecular Formula: C60H88N14O10

Molecular Weight: 1165.45

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C60H88N14O10/c1-8-9-21-45(53(78)70-48(33-40-34-66-43-22-14-13-20-42(40)43)55(80)67-44(52(62)77)23-15-16-29-61)68-58(83)50(35(2)3)73-59(84)51(36(4)5)72-56(81)47(32-39-25-27-41(76)28-26-39)69-54(79)46(31-38-18-11-10-12-19-38)71-57(82)49(74(7)37(6)75)24-17-30-65-60(63)64/h10-14,18-20,22,25-28,34-36,44-51,66,76H,8-9,15-17,21,23-24,29-33,61H2,1-7H3,(H2,62,77)(H,67,80)(H,68,83)(H,69,79)(H,70,78)(H,71,82)(H,72,81)(H,73,84)(H4,63,64,65)/t44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  MLZQNNDQWVROFC-HTSIWFDASA-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: 1165.45

Molecular Weight (Monoisotopic): 1164.6808

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