NA

ID: ALA4850435

Chembl Id: CHEMBL4850435

PubChem CID: 164610591

Max Phase: Preclinical

Molecular Formula: C127H212N28O19

Molecular Weight: 2435.27

Molecule Type: Unknown

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA4850435

   ---

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: 2435.27

Molecular Weight (Monoisotopic): 2433.6484

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HBA: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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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