ID: ALA4850435

Max Phase: Preclinical

Molecular Formula: C127H212N28O19

Molecular Weight: 2435.27

Molecule Type: Unknown

Representations

Canonical SMILES:  C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H]3C

Standard InChI:  InChI=1S/C127H212N28O19/c1-25-81-77(21)91-63-93-79(23)83(111(140-93)84-62-106(156)110-80(24)94(141-112(84)110)65-96-82(26-2)78(22)92(138-96)64-95(81)137-91)45-46-107(157)135-66-108(158)136-67-109(159)139-98(54-69(5)6)120(167)144-89(43-31-37-51-132)118(165)152-105(61-76(19)20)127(174)154-100(56-71(9)10)122(169)146-86(40-28-34-48-129)115(162)142-87(41-29-35-49-130)116(163)150-103(59-74(15)16)125(172)153-99(55-70(7)8)121(168)145-85(39-27-33-47-128)114(161)143-88(42-30-36-50-131)117(164)151-104(60-75(17)18)126(173)155-101(57-72(11)12)123(170)147-90(44-32-38-52-133)119(166)149-102(58-73(13)14)124(171)148-97(113(134)160)53-68(3)4/h25,63-65,68-76,79,83,85-90,97-105,137,141H,1,26-62,66-67,128-133H2,2-24H3,(H2,134,160)(H,135,157)(H,136,158)(H,139,159)(H,142,162)(H,143,161)(H,144,167)(H,145,168)(H,146,169)(H,147,170)(H,148,171)(H,149,166)(H,150,163)(H,151,164)(H,152,165)(H,153,172)(H,154,174)(H,155,173)/b91-63-,92-64-,93-63-,94-65-,95-64-,96-65-,111-84-/t79-,83-,85+,86-,87+,88-,89-,90+,97-,98-,99+,100-,101-,102-,103-,104-,105+/m0/s1

Standard InChI Key:  NNBCQHRLAFXAIQ-MRPLNSNDSA-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: 2435.27

Molecular Weight (Monoisotopic): 2433.6484

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