ID: ALA4100456

Max Phase: Preclinical

Molecular Formula: C35H69N9O7Si

Molecular Weight: 756.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C[Si](C)(C)C)C(=O)O

Standard InChI:  InChI=1S/C35H69N9O7Si/c1-6-23(2)29(33(48)42-27(35(50)51)22-52(3,4)5)43-31(46)25(15-8-11-19-37)40-32(47)28-17-13-21-44(28)34(49)26(16-9-12-20-38)41-30(45)24(39)14-7-10-18-36/h23-29H,6-22,36-39H2,1-5H3,(H,40,47)(H,41,45)(H,42,48)(H,43,46)(H,50,51)/t23-,24-,25-,26-,27+,28-,29-/m0/s1

Standard InChI Key:  MBPNCQJILYQPQH-CLCUVVPESA-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: 756.08

Molecular Weight (Monoisotopic): 755.5089

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

References

1. Fanelli R, Floquet N, Besserer-Offroy É, Delort B, Vivancos M, Longpré JM, Renault P, Martinez J, Martinez J, Sarret P, Cavelier F..  (2017)  Use of Molecular Modeling to Design Selective NTS2 Neurotensin Analogues.,  60  (8): [PMID:28368584] [10.1021/acs.jmedchem.6b01848]

Source

Source(1):

• Scientific Literature