ID: ALA3143668

Max Phase: Preclinical

Molecular Formula: C34H43N5O9S

Molecular Weight: 697.81

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C34H43N5O9S/c1-34(2,3)48-33(47)39-25(17-21-19-35-23-13-9-8-12-22(21)23)30(43)36-24(14-15-49-4)29(42)37-26(18-28(40)41)31(44)38-27(32(45)46)16-20-10-6-5-7-11-20/h5-13,19,24-27,35H,14-18H2,1-4H3,(H,36,43)(H,37,42)(H,38,44)(H,39,47)(H,40,41)(H,45,46)/t24-,25-,26-,27-/m0/s1

Standard InChI Key:  LMQISTFNCIPCPE-FWEHEUNISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 697.81

Molecular Weight (Monoisotopic): 697.2781

AlogP: 2.61

#Rotatable Bonds: 17

Polar Surface Area: 216.02

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.47

CX Basic pKa:

CX LogP: 2.72

CX LogD: -3.76

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.23

References

1. Gonzalez-Muniz R, Dominguez M, Martin-Martinez M, Herranz R, Garcia-Lopez M, Barber A, Ballaz S, Del Rio J.  (1996)  CCK-4 restricted analogues containing a 3-oxoindolizidine skeleton,  6  (8): [10.1016/0960-894X(96)00160-6]

Source

Source(1):

• Scientific Literature