ID: ALA4089316

Max Phase: Preclinical

Molecular Formula: C44H68ClN5O8

Molecular Weight: 830.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C(=O)N2CCC(CC2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C

Standard InChI:  InChI=1S/C44H68ClN5O8/c1-11-27(3)37-42(56)50-20-12-13-34(50)43(57)58-36(44(6,7)8)24-26(2)23-35(51)28(4)39(53)49-21-18-31(19-22-49)38(52)46-33(25-30-14-16-32(45)17-15-30)41(55)47(9)29(5)40(54)48(37)10/h14-17,26-29,31,33-37,51H,11-13,18-25H2,1-10H3,(H,46,52)/t26-,27-,28-,29-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  NRFKHZODSXPWQQ-LRNUZRBOSA-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: 830.51

Molecular Weight (Monoisotopic): 829.4756

AlogP: 4.70

#Rotatable Bonds: 4

Polar Surface Area: 156.87

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.43

CX Basic pKa:

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 1

Heavy Atoms: 58

QED Weighted: 0.33

Np Likeness Score: 0.96

References

1. Onda Y, Masuda Y, Yoshida M, Doi T..  (2017)  Conformation-Based Design and Synthesis of Apratoxin A Mimetics Modified at the α,β-Unsaturated Thiazoline Moiety.,  60  (15): [PMID:28682609] [10.1021/acs.jmedchem.7b00833]

Source

Source(1):

• Scientific Literature