ID: ALA4074624

Max Phase: Preclinical

Molecular Formula: C33H60N8O9

Molecular Weight: 712.89

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C33H60N8O9/c1-5-20(4)27(31(47)39-24(33(49)50)17-19(2)3)40-29(45)23(18-26(42)43)38-30(46)25-13-10-16-41(25)32(48)22(12-7-9-15-35)37-28(44)21(36)11-6-8-14-34/h19-25,27H,5-18,34-36H2,1-4H3,(H,37,44)(H,38,46)(H,39,47)(H,40,45)(H,42,43)(H,49,50)/t20-,21-,22-,23-,24-,25-,27-/m0/s1

Standard InChI Key:  VJUVEZRRVKVXST-NVXPGCJASA-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: 712.89

Molecular Weight (Monoisotopic): 712.4483

AlogP: -0.85

#Rotatable Bonds: 24

Polar Surface Area: 289.37

Molecular Species: ZWITTERION

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.82

CX Basic pKa: 13.53

CX LogP: -5.93

CX LogD: -6.64

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.06

Np Likeness Score: 0.22

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