ID: ALA4064999

Max Phase: Preclinical

Molecular Formula: C50H73N5O8

Molecular Weight: 872.16

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(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C

Standard InChI:  InChI=1S/C50H73N5O8/c1-11-32(3)43-48(61)55-25-15-18-40(55)49(62)63-42(50(6,7)8)29-31(2)28-41(56)33(4)45(58)54-26-23-38(24-27-54)44(57)51-39(47(60)52(9)34(5)46(59)53(43)10)30-35-19-21-37(22-20-35)36-16-13-12-14-17-36/h12-14,16-17,19-22,31-34,38-43,56H,11,15,18,23-30H2,1-10H3,(H,51,57)/t31-,32-,33-,34-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  PXUDINJTRSVEDH-ONEVUBGOSA-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: 872.16

Molecular Weight (Monoisotopic): 871.5459

AlogP: 5.72

#Rotatable Bonds: 5

Polar Surface Area: 156.87

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.62

CX Basic pKa:

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.29

Np Likeness Score: 0.94

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