ID: ALA5279027

Max Phase: Preclinical

Molecular Formula: C37H67N7O8

Molecular Weight: 737.98

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O

Standard InChI:  InChI=1S/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)/t22-,23-,24+,25-,26+,27+,28+,29+,30-/m1/s1

Standard InChI Key:  ZMFVAIFXJWEOMH-HKDAAHKYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 737.98

Molecular Weight (Monoisotopic): 737.5051

AlogP: 0.98

#Rotatable Bonds: 8

Polar Surface Area: 188.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.81

CX Basic pKa:

CX LogP: 1.24

CX LogD: 1.24

Aromatic Rings: 0

Heavy Atoms: 52

QED Weighted: 0.28

Np Likeness Score: 1.20

References

1. Fan A, Sharp PP..  (2021)  Inhibitors of Eukaryotic Translational Machinery as Therapeutic Agents.,  64  (5.0): [PMID:33592144] [10.1021/acs.jmedchem.0c01746]

Source

Source(1):

• Scientific Literature