ID: ALA4853687

Max Phase: Preclinical

Molecular Formula: C94H180N24O17

Molecular Weight: 1918.62

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C94H180N24O17/c1-54(2)43-69(80(102)121)111-91(132)74(48-59(11)12)112-86(127)68(36-24-30-42-100)110-90(131)73(47-58(9)10)118-93(134)76(50-61(15)16)114-84(125)66(34-22-28-40-98)106-81(122)63(31-19-25-37-95)108-88(129)71(45-56(5)6)116-92(133)75(49-60(13)14)113-83(124)65(33-21-27-39-97)105-82(123)64(32-20-26-38-96)109-89(130)72(46-57(7)8)117-94(135)77(51-62(17)18)115-85(126)67(35-23-29-41-99)107-87(128)70(44-55(3)4)104-79(120)53-103-78(119)52-101/h54-77H,19-53,95-101H2,1-18H3,(H2,102,121)(H,103,119)(H,104,120)(H,105,123)(H,106,122)(H,107,128)(H,108,129)(H,109,130)(H,110,131)(H,111,132)(H,112,127)(H,113,124)(H,114,125)(H,115,126)(H,116,133)(H,117,135)(H,118,134)/t63-,64+,65-,66+,67+,68-,69+,70+,71-,72+,73+,74+,75+,76+,77-/m1/s1

Standard InChI Key:  LUIHAJIHMZZDTE-NOACGIASSA-N

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

Properties

Molecular Weight: 1918.62

Molecular Weight (Monoisotopic): 1917.3958

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Song M, Liu G, Liu Y, Cheng Z, Lin H, Liu J, Wu Z, Xue J, Hong W, Huang M, Li J, Xu P..  (2021)  Using porphyrins as albumin-binding molecules to enhance antitumor efficacies and reduce systemic toxicities of antimicrobial peptides.,  217  [PMID:33751980] [10.1016/j.ejmech.2021.113382]

Source

Source(1):

• Scientific Literature