(2S,5S,8S,11S,14S)-14-amino-2-(3-amino-3-oxopropyl)-5-(3-guanidinopropyl)-11-isopropyl-8-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazaheptadecane-1,17-dioic acid

ID: ALA4645101

PubChem CID: 156017762

Max Phase: Preclinical

Molecular Formula: C24H43N9O9

Molecular Weight: 601.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C24H43N9O9/c1-11(2)18(33-20(38)13(25)6-9-17(35)36)22(40)30-12(3)19(37)31-14(5-4-10-29-24(27)28)21(39)32-15(23(41)42)7-8-16(26)34/h11-15,18H,4-10,25H2,1-3H3,(H2,26,34)(H,30,40)(H,31,37)(H,32,39)(H,33,38)(H,35,36)(H,41,42)(H4,27,28,29)/t12-,13-,14-,15-,18-/m0/s1

Standard InChI Key:  DLIJUXSUCHUJBS-PQKJENKHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4645101

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 601.66

Molecular Weight (Monoisotopic): 601.3184

AlogP: -3.59

#Rotatable Bonds: 20

Polar Surface Area: 322.01

Molecular Species: ZWITTERION

HBA: 9

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.73

CX Basic pKa: 11.62

CX LogP: -8.17

CX LogD: -8.23

Aromatic Rings: ┄

Heavy Atoms: 42

QED Weighted: 0.04

Np Likeness Score: 0.33

References

1. Lindfors L, Sundström L, Fröderberg Roth L, Meuller J, Andersson S, Kihlberg J..  (2020)  Is GPR146 really the receptor for proinsulin C-peptide?,  30  (13): [PMID:32354568] [10.1016/j.bmcl.2020.127208]

Source

Source(1):

• Scientific Literature