ID: ALA2368937

Max Phase: Preclinical

Molecular Formula: C142H229N41O36S7

Molecular Weight: 3311.11

Molecule Type: Unknown

Representations

Synonyms (1): prenisin
Synonyms from Alternative Forms(1):

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](Cc2cnc[nH]2)C(=O)N1)[C@H](C)CC)C(C)C)C(=O)N[C@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C142H229N41O36S7/c1-24-69(11)105(147)134(210)161-83(27-4)119(195)172-95-58-222-59-96(173-124(200)90(48-67(7)8)168-115(191)74(16)157-137(213)107(70(12)25-2)178-131(95)207)132(208)182-112-79(21)226-61-97(160-104(188)56-151-133(209)100-38-34-44-183(100)141(112)217)128(204)164-85(36-29-32-42-144)121(197)180-109-76(18)223-60-94(159-103(187)55-150-118(194)86(39-45-220-22)165-123(199)89(47-66(5)6)167-113(189)72(14)155-102(186)54-152-135(109)211)82(51-101(146)185)117(193)162-87(40-46-221-23)120(196)163-84(35-28-31-41-143)122(198)181-110-77(19)225-63-99-129(205)169-91(49-80-52-148-64-153-80)125(201)174-98(62-224-78(20)111(140(216)175-99)179-116(192)75(17)158-139(110)215)130(206)171-93(57-184)127(203)177-108(71(13)26-3)138(214)170-92(50-81-53-149-65-154-81)126(202)176-106(68(9)10)136(212)156-73(15)114(190)166-88(142(218)219)37-30-33-43-145/h27,52-53,64-72,75-79,82,84-100,105-112,184H,15-16,24-26,28-51,54-63,143-145,147H2,1-14,17-23H3,(H2,146,185)(H,148,153)(H,149,154)(H,150,194)(H,151,209)(H,152,211)(H,155,186)(H,156,212)(H,157,213)(H,158,215)(H,159,187)(H,160,188)(H,161,210)(H,162,193)(H,163,196)(H,164,204)(H,165,199)(H,166,190)(H,167,189)(H,168,191)(H,169,205)(H,170,214)(H,171,206)(H,172,195)(H,173,200)(H,174,201)(H,175,216)(H,176,202)(H,177,203)(H,178,207)(H,179,192)(H,180,197)(H,181,198)(H,182,208)(H,218,219)/b83-27-/t69-,70-,71-,72-,75-,76-,77-,78-,79-,82+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,105-,106-,107-,108-,109+,110+,111+,112+/m1/s1

Standard InChI Key:  IATSBFLNMNJNHI-XFCJPLPPSA-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: 3311.11

Molecular Weight (Monoisotopic): 3308.5394

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. Majchrzykiewicz JA, Lubelski J, Moll GN, Kuipers A, Bijlsma JJ, Kuipers OP, Rink R..  (2010)  Production of a class II two-component lantibiotic of Streptococcus pneumoniae using the class I nisin synthetic machinery and leader sequence.,  54  (4): [PMID:20100873] [10.1128/aac.00883-09]

Source

Source(1):

• Scientific Literature