ID: ALA3403310

Max Phase: Preclinical

Molecular Formula: C39H60N6O7

Molecular Weight: 724.94

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](CC(C)C)NC(C)=O)C(C)C

Standard InChI:  InChI=1S/C39H60N6O7/c1-10-45(11-2)38(50)32(21-27-16-17-28-14-12-13-15-29(28)20-27)43-36(48)31(18-23(3)4)42-37(49)34(25(7)8)44-35(47)30(40)22-52-39(51)33(19-24(5)6)41-26(9)46/h12-17,20,23-25,30-34H,10-11,18-19,21-22,40H2,1-9H3,(H,41,46)(H,42,49)(H,43,48)(H,44,47)/t30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  GVEODAKCAHCIIJ-LJADHVKFSA-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: 724.94

Molecular Weight (Monoisotopic): 724.4523

AlogP: 2.83

#Rotatable Bonds: 20

Polar Surface Area: 189.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.83

CX Basic pKa: 7.22

CX LogP: 3.06

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: -0.16

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