(6S,9S,12S,15S)-1-amino-6-((3S,6S,9S,E)-9-(carboxymethyl)-6-isobutyl-3-methyl-2,5,8-trioxo-1,4,7,10-tetraazacyclopentadec-13-en-1-yl)-15-((S)-1,5-diamino-1,5-dioxopentan-2-ylcarbamoyl)-1-imino-12-isobutyl-9-methyl-7,10,13-trioxo-2,8,11,14-tetraazaheptadecan-17-oic acid

ID: ALA4524475

Chembl Id: CHEMBL4524475

PubChem CID: 155520093

Max Phase: Preclinical

Molecular Formula: C42H71N13O13

Molecular Weight: 966.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N1C/C=C/CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C42H71N13O13/c1-21(2)17-27-37(64)50-24(6)41(68)55(16-9-7-8-14-47-26(19-32(57)58)36(63)53-27)30(11-10-15-48-42(45)46)40(67)49-23(5)35(62)52-28(18-22(3)4)38(65)54-29(20-33(59)60)39(66)51-25(34(44)61)12-13-31(43)56/h7,9,21-30,47H,8,10-20H2,1-6H3,(H2,43,56)(H2,44,61)(H,49,67)(H,50,64)(H,51,66)(H,52,62)(H,53,63)(H,54,65)(H,57,58)(H,59,60)(H4,45,46,48)/b9-7+/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  HNMGNQLZEXZQMB-OTZFQDRUSA-N

Alternative Forms

1. Parent:

   

   ALA4524475

   ---

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: 966.11

Molecular Weight (Monoisotopic): 965.5294

AlogP: -3.89

#Rotatable Bonds: 25

Polar Surface Area: 429.62

Molecular Species: ZWITTERION

HBA: 13

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.66

CX Basic pKa: 11.64

CX LogP: -8.57

CX LogD: -9.20

Aromatic Rings: ┄

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: 0.44

References

1. Li J, Xi W, Li X, Sun H, Li Y..  (2019)  Advances in inhibition of protein-protein interactions targeting hypoxia-inducible factor-1 for cancer therapy.,  27  (7): [PMID:30819620] [10.1016/j.bmc.2019.01.042]

Source

Source(1):

• Scientific Literature