ID: ALA4878061

Max Phase: Preclinical

Molecular Formula: C63H87N17O16S2

Molecular Weight: 1402.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)CCN)CSSC[C@H](C(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C63H87N17O16S2/c1-33(2)52-62(96)75-43(26-35-13-17-38(84)18-14-35)55(89)72-41(9-5-22-69-63(66)67)54(88)68-23-20-50(85)71-45(29-81)58(92)73-44(27-36-28-70-40-8-4-3-7-39(36)40)57(91)76-46(30-82)59(93)77-47(53(65)87)31-97-98-32-48(60(94)79-52)78-56(90)42(25-34-11-15-37(83)16-12-34)74-61(95)49-10-6-24-80(49)51(86)19-21-64/h3-4,7-8,11-18,28,33,41-49,52,70,81-84H,5-6,9-10,19-27,29-32,64H2,1-2H3,(H2,65,87)(H,68,88)(H,71,85)(H,72,89)(H,73,92)(H,74,95)(H,75,96)(H,76,91)(H,77,93)(H,78,90)(H,79,94)(H4,66,67,69)/t41-,42-,43+,44-,45+,46+,47+,48-,49+,52+/m0/s1

Standard InChI Key:  FHASZHUQQPMTFZ-CPUDKDSCSA-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: 1402.63

Molecular Weight (Monoisotopic): 1401.5958

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. Baggio C, Kulinich A, Dennys CN, Rodrigo R, Meyer K, Ethell I, Pellecchia M..  (2021)  NMR-Guided Design of Potent and Selective EphA4 Agonistic Ligands.,  64  (15.0): [PMID:34293864] [10.1021/acs.jmedchem.1c00608]

Source

Source(1):

• Scientific Literature