ID: ALA4455562

Max Phase: Preclinical

Molecular Formula: C40H52N10O6

Molecular Weight: 768.92

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCN1CC#CCN(NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1

Standard InChI:  InChI=1S/C40H52N10O6/c1-4-19-49-20-11-10-18-32(35(42)51)45-38(54)33(23-28-14-6-5-7-15-28)47-39(55)34(24-29-25-43-31-17-9-8-16-30(29)31)46-37(53)27(3)44-40(56)50(22-13-12-21-49)48-36(52)26(2)41/h4-9,14-17,25-27,32-34,43H,1,10-11,18-24,41H2,2-3H3,(H2,42,51)(H,44,56)(H,45,54)(H,46,53)(H,47,55)(H,48,52)/t26-,27-,32-,33+,34-/m0/s1

Standard InChI Key:  ZIBQBUFAUUCDRK-UYBBICMOSA-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: 768.92

Molecular Weight (Monoisotopic): 768.4071

AlogP: 0.35

#Rotatable Bonds: 9

Polar Surface Area: 236.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.39

CX Basic pKa: 8.11

CX LogP: 0.90

CX LogD: -0.55

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.11

Np Likeness Score: 0.28

References

1. Danelius E, Ohm RG, Ahsanullah, Mulumba M, Ong H, Chemtob S, Erdelyi M, Lubell WD..  (2019)  Dynamic Chirality in the Mechanism of Action of Allosteric CD36 Modulators of Macrophage-Driven Inflammation.,  62  (24): [PMID:31774287] [10.1021/acs.jmedchem.9b00918]

2.  (2018)  Novel cyclic peptides and uses thereof, 

3. Ohm RG, Mulumba M, Chingle RM, Ahsanullah, Zhang J, Chemtob S, Ong H, Lubell WD..  (2021)  Diversity-Oriented A³-Macrocyclization for Studying Influences of Ring-Size and Shape of Cyclic Peptides: CD36 Receptor Modulators.,  64  (13.0): [PMID:34161728] [10.1021/acs.jmedchem.1c00642]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data