ID: ALA4440629

Max Phase: Preclinical

Molecular Formula: C131H229N39O31

Molecular Weight: 2846.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)148-62-98(177)150-74(19)109(181)164-100(69(12)13)124(196)160-88(53-65(4)5)113(185)144-49-31-36-79(59-134)111(183)165-101(70(14)15)125(197)161-90(55-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)149-63-99(178)152-92(56-68(10)11)129(201)170-52-34-42-94(170)121(193)151-75(20)108(180)158-89(54-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(57-80-61-147-82-38-27-26-37-81(80)82)119(191)167-103(72(17)24-2)126(198)157-85(39-28-29-47-132)114(186)155-84(40-32-50-145-130(139)140)112(184)143-48-30-35-78(58-133)110(182)154-86(41-33-51-146-131(141)142)115(187)156-87(44-46-96(137)175)116(188)153-83(107(138)179)43-45-95(136)174/h26-27,37-38,61,65-79,83-94,100-106,147,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,143,184)(H,144,185)(H,148,194)(H,149,195)(H,150,177)(H,151,193)(H,152,178)(H,153,188)(H,154,182)(H,155,186)(H,156,187)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,183)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,145)(H4,141,142,146)/t71-,72-,73-,74-,75-,76+,77+,78-,79-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1

Standard InChI Key:  NASFUAZRQIPTMD-FHAKINSOSA-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: 2846.51

Molecular Weight (Monoisotopic): 2844.7542

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. Mayandi V, Xi Q, Leng Goh ET, Koh SK, Jie Toh TY, Barathi VA, Urf Turabe Fazil MH, Somaraju Chalasani ML, Varadarajan J, Jeng Ting DS, Beuerman RW, Chan LW, Agrawal R, Sebastian Barkham TM, Zhou L, Verma NK, Lakshminarayanan R..  (2020)  Rational Substitution of ε-Lysine for α-Lysine Enhances the Cell and Membrane Selectivity of Pore-Forming Melittin.,  63  (7): [PMID:32175733] [10.1021/acs.jmedchem.9b01846]

Source

Source(1):

• Scientific Literature