ID: ALA4518853

Max Phase: Preclinical

Molecular Formula: C44H55N5O8

Molecular Weight: 781.95

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O

Standard InChI:  InChI=1S/C44H55N5O8/c1-28(2)25-38(48-40(51)37(46-29(3)50)26-30-15-6-5-7-16-30)42(53)49-24-14-22-39(49)41(52)47-36(43(54)56-4)21-12-13-23-45-44(55)57-27-35-33-19-10-8-17-31(33)32-18-9-11-20-34(32)35/h5-11,15-20,28,35-39H,12-14,21-27H2,1-4H3,(H,45,55)(H,46,50)(H,47,52)(H,48,51)/t36-,37-,38-,39-/m0/s1

Standard InChI Key:  MMSJGCPNUMWOAQ-GTKRZRNESA-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: 781.95

Molecular Weight (Monoisotopic): 781.4051

AlogP: 4.62

#Rotatable Bonds: 18

Polar Surface Area: 172.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.92

CX Basic pKa:

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.11

Np Likeness Score: -0.28

References

1. Liu Z, Wadsworth P, Singh AK, Chen H, Wang P, Folorunso O, Scaduto P, Ali SR, Laezza F, Zhou J..  (2019)  Identification of peptidomimetics as novel chemical probes modulating fibroblast growth factor 14 (FGF14) and voltage-gated sodium channel 1.6 (Nav1.6) protein-protein interactions.,  29  (3): [PMID:30587448] [10.1016/j.bmcl.2018.12.031]

Source

Source(1):

• Scientific Literature