ID: ALA3403316

Max Phase: Preclinical

Molecular Formula: C38H56N6O7

Molecular Weight: 708.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C

Standard InChI:  InChI=1S/C38H56N6O7/c1-8-43(9-2)37(49)31(21-26-16-17-27-13-10-11-14-28(27)20-26)41-35(47)30(19-23(3)4)40-36(48)33(24(5)6)42-34(46)29(39)22-51-38(50)32-15-12-18-44(32)25(7)45/h10-11,13-14,16-17,20,23-24,29-33H,8-9,12,15,18-19,21-22,39H2,1-7H3,(H,40,48)(H,41,47)(H,42,46)/t29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  ZLHTYOGIASNOED-ZTTXAYQISA-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: 708.90

Molecular Weight (Monoisotopic): 708.4210

AlogP: 2.29

#Rotatable Bonds: 17

Polar Surface Area: 180.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.99

CX Basic pKa: 7.22

CX LogP: 2.08

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.18

Np Likeness Score: -0.32

References

1. Zhen XL, Yin WH, Tian X, Ma ZJ, Fan SM, Han JR, Liu S..  (2015)  Synthesis and biological evaluation of open-chain analogs of cyclic peptides as inhibitors of cellular Shp2 activity.,  23  (10): [PMID:25865131] [10.1016/j.bmc.2015.03.035]

Source

Source(1):

• Scientific Literature