ID: ALA562622

Max Phase: Preclinical

Molecular Formula: C122H191N33O34S5

Molecular Weight: 2824.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@@H](N)CCCCN)CSC[C@@H](C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N/C(=C/C)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]5C(=O)N[C@@H](CSC4C)C(=O)NC(=O)[C@H](CC(N)=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CSC5C)CSC3C)C(C)C)CSC2C)N[C@@H](CC(C)C)C(=O)NC1=O

Standard InChI:  InChI=1S/C122H191N33O34S5/c1-18-68-100(165)146-83(111(176)143-77(45-66-27-20-19-21-28-66)105(170)142-75(43-57(6)7)104(169)138-70(33-36-87(127)157)102(167)149-94-63(15)193-54-84-114(179)154-108(173)78(46-88(128)158)134-81(110(175)139-71(121(186)187)30-23-25-39-124)51-191-64(16)95(119(184)147-84)150-106(171)76(44-58(8)9)144-118(94)183)53-192-62(14)93(116(181)130-47-90(160)132-60(12)97(162)141-74(42-56(4)5)103(168)137-69(101(166)136-68)32-35-86(126)156)151-117(182)92(59(10)11)148-113(178)82-52-194-65(17)96(120(185)155-40-26-31-85(155)115(180)129-48-91(161)135-82)152-112(177)79-49-190-50-80(145-99(164)67(125)29-22-24-38-123)109(174)140-72(122(188)189)34-37-89(159)131-61(13)98(163)153-107(172)73(133-79)41-55(2)3/h18-21,27-28,55-60,62-65,67,69-85,92-96,133-134H,13,22-26,29-54,123-125H2,1-12,14-17H3,(H2,126,156)(H2,127,157)(H2,128,158)(H,129,180)(H,130,181)(H,131,159)(H,132,160)(H,135,161)(H,136,166)(H,137,168)(H,138,169)(H,139,175)(H,140,174)(H,141,162)(H,142,170)(H,143,176)(H,144,183)(H,145,164)(H,146,165)(H,147,184)(H,148,178)(H,149,167)(H,150,171)(H,151,182)(H,152,177)(H,186,187)(H,188,189)(H,153,163,172)(H,154,173,179)/b68-18+/t60-,62?,63?,64?,65?,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81-,82-,83-,84-,85-,92-,93-,94-,95+,96-/m0/s1

Standard InChI Key:  SPNWNBYIZIWVEE-GYXCGHSISA-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: 2824.40

Molecular Weight (Monoisotopic): 2822.2835

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. Parisot J, Carey S, Breukink E, Chan WC, Narbad A, Bonev B..  (2008)  Molecular mechanism of target recognition by subtilin, a class I lanthionine antibiotic.,  52  (2): [PMID:17999970] [10.1128/aac.00836-07]

Source

Source(1):

• Scientific Literature