ID: ALA3753481

Max Phase: Preclinical

Molecular Formula: C123H191N33O31S5

Molecular Weight: 2788.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1NC(=O)[C@@H]2CSC(C)C(NC(=O)[C@@H]3CSC(C)C4NC(=O)CNC(=O)C(NC(=O)[C@H](CCCCN)NC(=O)[C@@H]5CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)NC(=O)/C(=C\C)NC(=O)[C@H](Cc6c[nH]c7ccccc67)NC(=O)C(=O)CC)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N5)C(C)SC[C@H](NC4=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3)C(=O)N/C(=C\C)C(=O)N[C@@H](CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N2

Standard InChI:  InChI=1S/C123H191N33O31S5/c1-20-60(13)92-119(182)147-85(113(176)156-96-66(19)192-54-83-107(170)132-62(15)97(160)140-78(47-87(128)158)106(169)143-79(110(173)139-76(123(186)187)41-31-35-45-127)50-188-51-80(111(174)144-83)142-100(163)70(23-4)135-122(96)185)56-191-65(18)95-121(184)148-84(112(175)154-92)55-190-64(17)94(115(178)130-49-88(159)149-95)155-104(167)74(39-29-33-43-125)137-109(172)82-53-189-52-81(108(171)136-73(38-28-32-42-124)102(165)131-63(16)98(161)150-89(57(7)8)117(180)145-82)146-118(181)90(58(9)10)151-103(166)75(40-30-34-44-126)138-116(179)91(59(11)12)152-120(183)93(61(14)21-2)153-101(164)71(24-5)133-99(162)69(22-3)134-105(168)77(141-114(177)86(157)25-6)46-67-48-129-72-37-27-26-36-68(67)72/h22-24,26-27,36-37,48,57-61,63-66,73-85,89-96,129H,15,20-21,25,28-35,38-47,49-56,124-127H2,1-14,16-19H3,(H2,128,158)(H,130,178)(H,131,165)(H,132,170)(H,133,162)(H,134,168)(H,135,185)(H,136,171)(H,137,172)(H,138,179)(H,139,173)(H,140,160)(H,141,177)(H,142,163)(H,143,169)(H,144,174)(H,145,180)(H,146,181)(H,147,182)(H,148,184)(H,149,159)(H,150,161)(H,151,166)(H,152,183)(H,153,164)(H,154,175)(H,155,167)(H,156,176)(H,186,187)/b69-22+,70-23-,71-24-/t60-,61-,63-,64?,65?,66?,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,89-,90-,91-,92-,93-,94?,95?,96?/m0/s1

Standard InChI Key:  SGUGNUZBEALNER-OZXGPKKFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2788.42

Molecular Weight (Monoisotopic): 2786.2987

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. Barbosa J, Caetano T, Mendo S..  (2015)  Class I and Class II Lanthipeptides Produced by Bacillus spp.,  78  (11): [PMID:26448102] [10.1021/np500424y]

Source

Source(1):

• Scientific Literature