ID: ALA4276932

Max Phase: Preclinical

Molecular Formula: C46H68N6O5

Molecular Weight: 785.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cccc2ccccc12

Standard InChI:  InChI=1S/C46H68N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-31-42(53)50-39(30-23-32-49-46(47)48)44(55)52-40(38-29-22-27-36-26-20-21-28-37(36)38)34-43(54)51-41(45(56)57)33-35-24-17-16-18-25-35/h16-18,20-22,24-29,39-41H,2-15,19,23,30-34H2,1H3,(H,50,53)(H,51,54)(H,52,55)(H,56,57)(H4,47,48,49)/t39-,40-,41-/m0/s1

Standard InChI Key:  HWDNNXRSMLPGFR-YKXUKSTASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 785.09

Molecular Weight (Monoisotopic): 784.5251

AlogP: 8.21

#Rotatable Bonds: 30

Polar Surface Area: 186.50

Molecular Species: ZWITTERION

HBA: 5

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.83

CX Basic pKa: 11.92

CX LogP: 7.08

CX LogD: 7.08

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.02

Np Likeness Score: -0.05

References

1. Naik H, Gauthier T, Singh S, Jois S..  (2018)  Design of novel lipidated peptidomimetic conjugates for targeting EGFR heterodimerization in HER2 + cancer.,  28  (22): [PMID:30314880] [10.1016/j.bmcl.2018.10.005]

Source

Source(1):

• Scientific Literature