ID: ALA2381661

Max Phase: Preclinical

Molecular Formula: C37H56BN7O9

Molecular Weight: 753.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O

Standard InChI:  InChI=1S/C37H56BN7O9/c1-2-3-17-27(35(50)45-31(38(53)54)23-26-15-9-5-10-16-26)42-34(49)28(19-20-32(40)47)43-37(52)30(24-46)44-36(51)29(22-25-13-7-4-8-14-25)41-33(48)18-11-6-12-21-39/h4-5,7-10,13-16,27-31,46,53-54H,2-3,6,11-12,17-24,39H2,1H3,(H2,40,47)(H,41,48)(H,42,49)(H,43,52)(H,44,51)(H,45,50)/t27-,28-,29-,30-,31+/m0/s1

Standard InChI Key:  TXNGMIPLYYSXFQ-STVCLKQXSA-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: 753.71

Molecular Weight (Monoisotopic): 753.4233

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. Kostova MB, Rosen DM, Chen Y, Mease RC, Denmeade SR..  (2013)  Structural optimization, biological evaluation, and application of peptidomimetic prostate specific antigen inhibitors.,  56  (11): [PMID:23692593] [10.1021/jm301718c]

Source

Source(1):

• Scientific Literature