ID: ALA2368591

Max Phase: Preclinical

Molecular Formula: C140H228N40O37S7

Molecular Weight: 3288.08

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(NC(=O)[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H]1CS[C@H](C)[C@@H]2NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC(N)=O)[C@H]3CS[C@H](C)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H]4CS[C@H](C)[C@H](NC(=O)[C@H]5CSC[C@H](NC(=O)/C(=C/C)NC(=O)[C@H](N)[C@H](C)CC)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(=C)C(=O)N[C@H](CC(C)C)C(=O)N5)C(=O)N5CCC[C@@H]5C(=O)NCC(=O)N4)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCSC)C(=O)NCC(=O)N3)[C@@H](C)SC[C@@H](NC2=O)C(=O)N[C@H](CC(N)=O)C(=O)N1)[C@H](C)CC)C(C)C)C(=O)N[C@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C140H228N40O37S7/c1-24-67(11)103(146)132(208)158-80(27-4)117(193)169-92-57-220-58-93(170-122(198)87(48-65(7)8)165-113(189)72(16)154-135(211)105(68(12)25-2)175-129(92)205)130(206)179-110-77(21)224-60-94(157-102(186)55-149-131(207)97-38-34-44-180(97)139(110)215)126(202)161-82(36-29-32-42-142)119(195)177-107-74(18)221-59-91(156-101(185)54-148-116(192)83(39-45-218-22)162-121(197)86(47-64(5)6)164-111(187)70(14)152-100(184)53-150-133(107)209)79(50-98(144)182)115(191)159-84(40-46-219-23)118(194)160-81(35-28-31-41-141)120(196)178-108-75(19)223-62-96-127(203)166-89(51-99(145)183)123(199)171-95(61-222-76(20)109(138(214)172-96)176-114(190)73(17)155-137(108)213)128(204)168-90(56-181)125(201)174-106(69(13)26-3)136(212)167-88(49-78-52-147-63-151-78)124(200)173-104(66(9)10)134(210)153-71(15)112(188)163-85(140(216)217)37-30-33-43-143/h27,52,63-70,73-77,79,81-97,103-110,181H,15-16,24-26,28-51,53-62,141-143,146H2,1-14,17-23H3,(H2,144,182)(H2,145,183)(H,147,151)(H,148,192)(H,149,207)(H,150,209)(H,152,184)(H,153,210)(H,154,211)(H,155,213)(H,156,185)(H,157,186)(H,158,208)(H,159,191)(H,160,194)(H,161,202)(H,162,197)(H,163,188)(H,164,187)(H,165,189)(H,166,203)(H,167,212)(H,168,204)(H,169,193)(H,170,198)(H,171,199)(H,172,214)(H,173,200)(H,174,201)(H,175,205)(H,176,190)(H,177,195)(H,178,196)(H,179,206)(H,216,217)/b80-27-/t67-,68-,69-,70-,73-,74-,75-,76-,77-,79+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94-,95-,96-,97-,103-,104-,105-,106-,107+,108+,109+,110+/m1/s1

Standard InChI Key:  SVMTXLGWXDXJDQ-FQHRFWPKSA-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: 3288.08

Molecular Weight (Monoisotopic): 3285.5234

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. Wu J, Hu S, Cao L..  (2007)  Therapeutic effect of nisin Z on subclinical mastitis in lactating cows.,  51  (9): [PMID:17606675] [10.1128/aac.00629-07]

Source

Source(1):

• Scientific Literature